4-Azaniumylbenzenesulfonate
PubChem CID
5232424
Structure
Molecular Formula
Synonyms
- 4-azaniumylbenzenesulfonate
- aniline-4-sulphonic acid
Molecular Weight
173.19 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
- Create:2005-10-07
- Modify:2025-01-04
See also: 
Sulfanilic acid (preferred).
Sulfanilic acid (preferred).Chemical Structure Depiction
CCDC Number
Associated Article
Crystal Structure Data
Crystal Structure Depiction
4-azaniumylbenzenesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HVBSAKJJOYLTQU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=CC=C1[NH3+])S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H7NO3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Compound: 4-Aminobenzenesulfonic acid homopolymer
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
173.19 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
-0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
173.01466426 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
173.01466426 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
93.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
197
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
251917
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Instrument Name
Bruker AC-400 P
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Instrument Name
Varian CFT-20
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Spectra ID
Ionization Mode
Positive
Top 5 Peaks
93.0573 100
174.0219 77.87
156.0113 31.73
108.0444 12.51
92.0495 3.55
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Spectra ID
Ionization Mode
Positive
Top 5 Peaks
93.0573 100
174.0219 38.03
108.0444 15.54
156.0114 13.16
92.0495 7.83
Thumbnail
Instrument Name
Bruker IFS 85
Technique
KBr-Pellet
Source of Sample
Merck-Schuchardt Hohenbrunn
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Instrument Name
Bruker IFS 85
Technique
KBr-Pellet
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
J.T. Baker
Catalog Number
T149186
Lot Number
LGE/648
Copyright
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat
Source of Spectrum
Forensic Spectral Research
Source of Sample
J.T. Baker
Catalog Number
0354
Lot Number
38449
Copyright
Copyright © 2019-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Catalog Number
251917
Copyright
Copyright © 2017-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
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Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Sulfanilic acid (preferred)- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4-Aminobenzenesulfonic acid homopolymerhttps://commonchemistry.cas.org/detail?cas_rn=129674-17-5Sulfanilic acidhttps://commonchemistry.cas.org/detail?cas_rn=121-57-3
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- The Cambridge Structural Database
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingSulfanilic acidhttp://www.hmdb.ca/metabolites/HMDB0258581HMDB0258581_msms_2233601https://hmdb.ca/metabolites/HMDB0258581#spectra
- Natural Product Activity and Species Source (NPASS)4-Azaniumylbenzenesulfonatehttps://bidd.group/NPASS/compound.php?compoundID=NPC107135
- SpectraBasesulfanilic acidhttps://spectrabase.com/spectrum/5UcCw56a9SASulfanilic acidhttps://spectrabase.com/spectrum/Jw9O8FKTwJ3Sulfanilic acidhttps://spectrabase.com/spectrum/AakP2m3z963Sulfanilic acidhttps://spectrabase.com/spectrum/34uoAzpDc9lAniline-4-sulfonic acidhttps://spectrabase.com/spectrum/CYm9Qe3gCGnAniline-4-sulfonic acidhttps://spectrabase.com/spectrum/BgusQc6wN734-AMINOBENZENESULFONIC ACIDhttps://spectrabase.com/spectrum/AWEQYRUnKcbBENZENESULFONIC ACID, 4-AMINO-https://spectrabase.com/spectrum/48Ts3JGFVYDSulfanilic acidhttps://spectrabase.com/spectrum/Gynm9G37PZ2Sulfanilic acidhttps://spectrabase.com/spectrum/F3IyyCC1A34Sulfanilic acidhttps://spectrabase.com/spectrum/EBQb0mVY7Oe
- PubChem
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
CONTENTS