14-(4-sulfophenyl)tetradecanoic acid

C20H32O5S — CID 90747531

IUPAC14-(4-sulfophenyl)tetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H32O5S/c21-20(22)13-11-9-7-5-3-1-2-4-6-8-10-12-18-14-16-19(17-15-18)26(23,24)25/h14-17H,1-13H2,(H,21,22)(H,23,24,25)
InChIKeyKHBZDQOZWFUXCG-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.24
Rot. Bonds15

About 14-(4-sulfophenyl)tetradecanoic acid

14-(4-sulfophenyl)tetradecanoic acid (PubChem CID 90747531) has the molecular formula C20H32O5S and a molecular weight of 384.54 g/mol. Its IUPAC name is 14-(4-sulfophenyl)tetradecanoic acid.

Molecular Properties

Compound Name14-(4-sulfophenyl)tetradecanoic acid
PubChem CID90747531
Molecular FormulaC20H32O5S
Molecular Weight384.54 g/mol
Exact Mass384.20
IUPAC Name14-(4-sulfophenyl)tetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H32O5S/c21-20(22)13-11-9-7-5-3-1-2-4-6-8-10-12-18-14-16-19(17-15-18)26(23,24)25/h14-17H,1-13H2,(H,21,22)(H,23,24,25)
InChIKeyKHBZDQOZWFUXCG-UHFFFAOYSA-N
XLogP5.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.24
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

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
4-Mesylphenylacetic acid
CID 572345
2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
4-Mercaptohydrocinnamic Acid
CID 579784
2-(4-(Chlorosulfonyl)phenyl)acetic acid
CID 2735819
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
2-(4-(Fluorosulfonyl)phenyl)acetic acid
CID 308772
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
3-(4-Sulfophenyl)butyrate
CID 46173017
6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472

Frequently Asked Questions

What is the IUPAC name of 14-(4-sulfophenyl)tetradecanoic acid?
The IUPAC name of 14-(4-sulfophenyl)tetradecanoic acid (CID 90747531) is 14-(4-sulfophenyl)tetradecanoic acid.
What is the SMILES notation for 14-(4-sulfophenyl)tetradecanoic acid?
The canonical SMILES for 14-(4-sulfophenyl)tetradecanoic acid is O=C(O)CCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 14-(4-sulfophenyl)tetradecanoic acid?
The InChIKey is KHBZDQOZWFUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5S/c21-20(22)13-11-9-7-5-3-1-2-4-6-8-10-12-18-14-16-19(17-15-18)26(23,24)25/h14-17H,1-13H2,(H,21,22)(H,23,24,25).
What are the key properties of 14-(4-sulfophenyl)tetradecanoic acid?
14-(4-sulfophenyl)tetradecanoic acid has a molecular weight of 384.54 g/mol, XLogP of 5.24, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-sulfophenyl)tetradecanoic acid is sourced from PubChem (CID 90747531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).