3-(4-sulfophenyl)hexanoic acid

C12H16O5S — CID 102210351

IUPAC3-(4-sulfophenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H16O5S/c1-2-3-10(8-12(13)14)9-4-6-11(7-5-9)18(15,16)17/h4-7,10H,2-3,8H2,1H3,(H,13,14)(H,15,16,17)
InChIKeyRIRZRXPTDYFPNW-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.29
Rot. Bonds6

About 3-(4-sulfophenyl)hexanoic acid

3-(4-sulfophenyl)hexanoic acid (PubChem CID 102210351) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(4-sulfophenyl)hexanoic acid.

Molecular Properties

Compound Name3-(4-sulfophenyl)hexanoic acid
PubChem CID102210351
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-(4-sulfophenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H16O5S/c1-2-3-10(8-12(13)14)9-4-6-11(7-5-9)18(15,16)17/h4-7,10H,2-3,8H2,1H3,(H,13,14)(H,15,16,17)
InChIKeyRIRZRXPTDYFPNW-UHFFFAOYSA-N
XLogP2.29
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfophenyl)hexanoic acid?
The IUPAC name of 3-(4-sulfophenyl)hexanoic acid (CID 102210351) is 3-(4-sulfophenyl)hexanoic acid.
What is the SMILES notation for 3-(4-sulfophenyl)hexanoic acid?
The canonical SMILES for 3-(4-sulfophenyl)hexanoic acid is CCCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-sulfophenyl)hexanoic acid?
The InChIKey is RIRZRXPTDYFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-2-3-10(8-12(13)14)9-4-6-11(7-5-9)18(15,16)17/h4-7,10H,2-3,8H2,1H3,(H,13,14)(H,15,16,17).
What are the key properties of 3-(4-sulfophenyl)hexanoic acid?
3-(4-sulfophenyl)hexanoic acid has a molecular weight of 272.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfophenyl)hexanoic acid is sourced from PubChem (CID 102210351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).