3-(4-sulfophenyl)heptanedioic acid

C13H16O7S — CID 139595483

IUPAC3-(4-sulfophenyl)heptanedioic acid
SMILESO=C(O)CCCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H16O7S/c14-12(15)3-1-2-10(8-13(16)17)9-4-6-11(7-5-9)21(18,19)20/h4-7,10H,1-3,8H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyIUPLCGFARCPRDU-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.75
Rot. Bonds8

About 3-(4-sulfophenyl)heptanedioic acid

3-(4-sulfophenyl)heptanedioic acid (PubChem CID 139595483) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-(4-sulfophenyl)heptanedioic acid.

Molecular Properties

Compound Name3-(4-sulfophenyl)heptanedioic acid
PubChem CID139595483
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name3-(4-sulfophenyl)heptanedioic acid
SMILESO=C(O)CCCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H16O7S/c14-12(15)3-1-2-10(8-13(16)17)9-4-6-11(7-5-9)21(18,19)20/h4-7,10H,1-3,8H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyIUPLCGFARCPRDU-UHFFFAOYSA-N
XLogP1.75
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-sulfophenyl)heptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfophenyl)heptanedioic acid?
The IUPAC name of 3-(4-sulfophenyl)heptanedioic acid (CID 139595483) is 3-(4-sulfophenyl)heptanedioic acid.
What is the SMILES notation for 3-(4-sulfophenyl)heptanedioic acid?
The canonical SMILES for 3-(4-sulfophenyl)heptanedioic acid is O=C(O)CCCC(CC(=O)O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-sulfophenyl)heptanedioic acid?
The InChIKey is IUPLCGFARCPRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c14-12(15)3-1-2-10(8-13(16)17)9-4-6-11(7-5-9)21(18,19)20/h4-7,10H,1-3,8H2,(H,14,15)(H,16,17)(H,18,19,20).
What are the key properties of 3-(4-sulfophenyl)heptanedioic acid?
3-(4-sulfophenyl)heptanedioic acid has a molecular weight of 316.33 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfophenyl)heptanedioic acid is sourced from PubChem (CID 139595483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).