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6-(4-Sulfophenyl)nonanoic acid

PubChem CID
133052792
Structure
6-(4-Sulfophenyl)nonanoic acid_small.png
6-(4-Sulfophenyl)nonanoic acid_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
6-(4-Sulfophenyl)nonanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(4-sulfophenyl)nonanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

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)

2.1.3 InChIKey

OKAXESGQNYIPGL-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCC(CCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H22O5S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 DSSTox Substance ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 4
View All
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

Thumbnail
Thumbnail
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
2 of 4
View All
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

Thumbnail
Thumbnail
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

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Disease Co-Occurrences in Literature

7 Classification

7.1 NORMAN Suspect List Exchange Classification

7.2 EPA DSSTox Classification

8 Information Sources

CONTENTS