9-(4-sulfophenyl)octadecanoic acid

C24H40O5S — CID 141320101

IUPAC9-(4-sulfophenyl)octadecanoic acid
SMILESCCCCCCCCCC(CCCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H40O5S/c1-2-3-4-5-6-8-11-14-21(15-12-9-7-10-13-16-24(25)26)22-17-19-23(20-18-22)30(27,28)29/h17-21H,2-16H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyKFPIFUWZYPXHPA-UHFFFAOYSA-N
MW440.65 g/mol
LogP6.97
Rot. Bonds18

About 9-(4-sulfophenyl)octadecanoic acid

9-(4-sulfophenyl)octadecanoic acid (PubChem CID 141320101) has the molecular formula C24H40O5S and a molecular weight of 440.65 g/mol. Its IUPAC name is 9-(4-sulfophenyl)octadecanoic acid.

Molecular Properties

Compound Name9-(4-sulfophenyl)octadecanoic acid
PubChem CID141320101
Molecular FormulaC24H40O5S
Molecular Weight440.65 g/mol
Exact Mass440.26
IUPAC Name9-(4-sulfophenyl)octadecanoic acid
SMILESCCCCCCCCCC(CCCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H40O5S/c1-2-3-4-5-6-8-11-14-21(15-12-9-7-10-13-16-24(25)26)22-17-19-23(20-18-22)30(27,28)29/h17-21H,2-16H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyKFPIFUWZYPXHPA-UHFFFAOYSA-N
XLogP6.97
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-sulfophenyl)dodecanoic acid
CID 139597216
4-(4-sulfophenyl)nonanoic acid
CID 102210354
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
10-(4-ethenylphenyl)nonadecanoic acid
CID 100987364
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-phenyldodecanoic acid
CID 67722235
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064

Frequently Asked Questions

What is the IUPAC name of 9-(4-sulfophenyl)octadecanoic acid?
The IUPAC name of 9-(4-sulfophenyl)octadecanoic acid (CID 141320101) is 9-(4-sulfophenyl)octadecanoic acid.
What is the SMILES notation for 9-(4-sulfophenyl)octadecanoic acid?
The canonical SMILES for 9-(4-sulfophenyl)octadecanoic acid is CCCCCCCCCC(CCCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 9-(4-sulfophenyl)octadecanoic acid?
The InChIKey is KFPIFUWZYPXHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5S/c1-2-3-4-5-6-8-11-14-21(15-12-9-7-10-13-16-24(25)26)22-17-19-23(20-18-22)30(27,28)29/h17-21H,2-16H2,1H3,(H,25,26)(H,27,28,29).
What are the key properties of 9-(4-sulfophenyl)octadecanoic acid?
9-(4-sulfophenyl)octadecanoic acid has a molecular weight of 440.65 g/mol, XLogP of 6.97, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-sulfophenyl)octadecanoic acid is sourced from PubChem (CID 141320101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).