6-(4-sulfophenyl)decanoic acid

C16H24O5S — CID 133052796

IUPAC6-(4-sulfophenyl)decanoic acid
SMILESCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H24O5S/c1-2-3-6-13(7-4-5-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyPLMAIIGPUFQJCH-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.85
Rot. Bonds10

About 6-(4-sulfophenyl)decanoic acid

6-(4-sulfophenyl)decanoic acid (PubChem CID 133052796) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 6-(4-sulfophenyl)decanoic acid.

Molecular Properties

Compound Name6-(4-sulfophenyl)decanoic acid
PubChem CID133052796
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name6-(4-sulfophenyl)decanoic acid
SMILESCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H24O5S/c1-2-3-6-13(7-4-5-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyPLMAIIGPUFQJCH-UHFFFAOYSA-N
XLogP3.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-sulfophenyl)decanoic acid?
The IUPAC name of 6-(4-sulfophenyl)decanoic acid (CID 133052796) is 6-(4-sulfophenyl)decanoic acid.
What is the SMILES notation for 6-(4-sulfophenyl)decanoic acid?
The canonical SMILES for 6-(4-sulfophenyl)decanoic acid is CCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 6-(4-sulfophenyl)decanoic acid?
The InChIKey is PLMAIIGPUFQJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-2-3-6-13(7-4-5-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21).
What are the key properties of 6-(4-sulfophenyl)decanoic acid?
6-(4-sulfophenyl)decanoic acid has a molecular weight of 328.43 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-sulfophenyl)decanoic acid is sourced from PubChem (CID 133052796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).