6-(4-sulfophenyl)tridecanoic acid

C19H30O5S — CID 139595315

IUPAC6-(4-sulfophenyl)tridecanoic acid
SMILESCCCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H30O5S/c1-2-3-4-5-6-9-16(10-7-8-11-19(20)21)17-12-14-18(15-13-17)25(22,23)24/h12-16H,2-11H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyHUKHLEYBPZBAKT-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.02
Rot. Bonds13

About 6-(4-sulfophenyl)tridecanoic acid

6-(4-sulfophenyl)tridecanoic acid (PubChem CID 139595315) has the molecular formula C19H30O5S and a molecular weight of 370.51 g/mol. Its IUPAC name is 6-(4-sulfophenyl)tridecanoic acid.

Molecular Properties

Compound Name6-(4-sulfophenyl)tridecanoic acid
PubChem CID139595315
Molecular FormulaC19H30O5S
Molecular Weight370.51 g/mol
Exact Mass370.18
IUPAC Name6-(4-sulfophenyl)tridecanoic acid
SMILESCCCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H30O5S/c1-2-3-4-5-6-9-16(10-7-8-11-19(20)21)17-12-14-18(15-13-17)25(22,23)24/h12-16H,2-11H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyHUKHLEYBPZBAKT-UHFFFAOYSA-N
XLogP5.02
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.02
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)tridecanoic acid?
The IUPAC name of 6-(4-sulfophenyl)tridecanoic acid (CID 139595315) is 6-(4-sulfophenyl)tridecanoic acid.
What is the SMILES notation for 6-(4-sulfophenyl)tridecanoic acid?
The canonical SMILES for 6-(4-sulfophenyl)tridecanoic acid is CCCCCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 6-(4-sulfophenyl)tridecanoic acid?
The InChIKey is HUKHLEYBPZBAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5S/c1-2-3-4-5-6-9-16(10-7-8-11-19(20)21)17-12-14-18(15-13-17)25(22,23)24/h12-16H,2-11H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of 6-(4-sulfophenyl)tridecanoic acid?
6-(4-sulfophenyl)tridecanoic acid has a molecular weight of 370.51 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-sulfophenyl)tridecanoic acid is sourced from PubChem (CID 139595315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).