4-Aminobenzenesulfonimidic acid
PubChem CID
129828936
Structure
Molecular Formula
Molecular Weight
172.21 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-09-13
- Modify:2025-01-25
Chemical Structure Depiction
Conformer generation failed at generation step
CCDC Number
Associated Article
Crystal Structure Data
4-aminobenzenesulfonimidic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
FDDDEECHVMSUSB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=CC(=CC=C1N)S(=N)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H8N2O2S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
172.21 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
172.03064868 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
172.03064868 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
95.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
227
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)
Solid
165.5 °C
1.04e+01 g/L
-0.8
Spectra ID
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
172.0 99.99
92.0 81.93
156.0 72.92
65.0 70.78
108.0 51.25
Notes
instrument=HITACHI M-80
Spectra ID
Ionization Mode
Negative
Top 5 Peaks
79.9812 100
78.9734 54.21
171.0234 46.67
61.9706 26.97
63.9625 18.60
Spectra ID
Ionization Mode
Positive
Top 5 Peaks
93.0574 100
173.038 44.88
92.0495 39.34
108.0444 26.73
65.0386 17.61
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
Riedel-De Haen Vetranal, Sigma-Aldrich Inc.
Catalog Number
46874
Lot Number
3097X
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Technique
FT-Raman
Source of Spectrum
Forensic Spectral Research
Source of Sample
Riedel-De Haen Vetranal, Sigma-Aldrich Inc.
Catalog Number
46874
Lot Number
3097X
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- Sulfanilamide (preferred)
- Sulfanilamide Sodium (is active moiety of)
Membrane
- 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/
- 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/citingSulfanilamidehttp://www.hmdb.ca/metabolites/HMDB0014404HMDB0014404_cms_28262https://hmdb.ca/metabolites/HMDB0014404#spectra
- SpectraBaseSulfanilamidehttps://spectrabase.com/spectrum/1ippFnIXzXN4-AMINOBENZOSULFONAMIDEhttps://spectrabase.com/spectrum/8bCfcmBpZvBSulfanilamidehttps://spectrabase.com/spectrum/GItZlrA9wtPSulfanilamidehttps://spectrabase.com/spectrum/HhkBwBcK7zSULFANILAMIDEhttps://spectrabase.com/spectrum/2xYDIWH00Bgsulfanilamidehttps://spectrabase.com/spectrum/5GPccBpJi7gSULFANILAMIDEhttps://spectrabase.com/spectrum/BUJhXy85qXoBENZENESULFONAMIDE, 4-AMINO-https://spectrabase.com/spectrum/H4JPe2XGqSM4-AMINOBENZENESULFONAMIDEhttps://spectrabase.com/spectrum/5GnUWuObAUGPARA-AMINOBENZENESULFONAMIDEhttps://spectrabase.com/spectrum/6c7n3g6vCxUSulfanilamidehttps://spectrabase.com/spectrum/1UzMM7suV6bSULFANILAMIDEhttps://spectrabase.com/spectrum/DHxtPQXCZDe4-Aminobenzenesulfonamidehttps://spectrabase.com/spectrum/CWfL77PmgKjp-(methylsulfonyl)anilinehttps://spectrabase.com/spectrum/APTxIBy9CZysulfanilamidehttps://spectrabase.com/spectrum/8jsd3Lx8y7O
- KNApSAcK Species-Metabolite Database
- Springer Nature
- The Cambridge Structural Database
- Wikidatasulfanilamidehttps://www.wikidata.org/wiki/Q423423
- 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