6-(4-Sulfophenyl)nonanoic acid
PubChem CID
133052792
Structure
Molecular Formula
Synonyms
- 6phiC9SPC
- 6-(4-sulfophenyl)nonanoic acid
- DTXSID60891335
- NS00014554
Molecular Weight
314.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2018-04-24
- Modify:2025-02-01
Chemical Structure Depiction
6-(4-sulfophenyl)nonanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C15H22O5S/c1-2-5-12(6-3-4-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
OKAXESGQNYIPGL-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCC(CCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H22O5S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
314.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
314.11879497 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
314.11879497 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
100 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
404
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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 2016.09.28)
Accession ID
Authors
E. Schymanski, Dept. of Environmental Chemistry, Eawag, Switzerland
Instrument
LTQ Orbitrap XL Thermo Scientific
Instrument Type
LC-ESI-ITFT
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
60 NCE
Fragmentation Mode
HCD
Precursor m/z
313.1105
Precursor Adduct
[M-H]-
Top 5 Peaks
313.1105 999
314.1137 125
197.0273 62
183.0119 40
184.0205 7
License
CC BY
Reference
Schymanski, E. L.; Singer, H. P.; Longrée, P.; Loos, M.; Ruff, M.; Stravs, M. A.; Vidal, C. R.; Hollender, J. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry. Environmental Science & Technology 2014, 48 (3), 1811-8. DOI:10.1021/es4044374
Accession ID
Authors
E. Schymanski; retrieved from P.A. Lara-Martin et al. 2010
Instrument
Waters QTof-Micro
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
29 eV
Fragmentation Mode
CID
Precursor m/z
313.1115
Precursor Adduct
[M-H]-
Top 5 Peaks
313.1102 999
183.0115 900
197.027 650
198.0349 150
314.1152 150
License
CC0
Reference
Lara-Martin, P. A.; Gomez-Parra, A.; Sanz, J. L.; Gonzalez-Mazo, E. Anaerobic Degradation Pathway of Linear Alkylbenzene Sulfonates (LAS) in Sulfate-Reducing Marine Sediments. Environmental Science & Technology 2010, 44 (5), 1670-6. DOI:10.1021/es9032887
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox6-(4-sulfophenyl)nonanoic acidhttps://comptox.epa.gov/dashboard/DTXSID60891335CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- MassBank Europe
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Wikidata6-(4-sulfophenyl)nonanoic acidhttps://www.wikidata.org/wiki/Q82003379
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
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