3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid

C34H34O8S — CID 70358904

About 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid

3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid (PubChem CID 70358904) has the molecular formula C34H34O8S and a molecular weight of 602.71 g/mol. Its IUPAC name is 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
• PubChem CID: 70358904
• Molecular Formula: C34H34O8S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.20
• IUPAC Name: 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
• SMILES: O=C(O)c1ccc(O)c(S(=O)(=O)c2c(O)ccc(C(=O)O)c2CCCCc2ccccc2)c1CCCCc1ccccc1
• InChI: InChI=1S/C34H34O8S/c35-29-21-19-27(33(37)38)25(17-9-7-15-23-11-3-1-4-12-23)31(29)43(41,42)32-26(28(34(39)40)20-22-30(32)36)18-10-8-16-24-13-5-2-6-14-24/h1-6,11-14,19-22,35-36H,7-10,15-18H2,(H,37,38)(H,39,40)
• InChIKey: BRDJJKCLMJWFDK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid?

The IUPAC name of 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid (CID 70358904) is 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid.

What is the SMILES notation for 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid?

The canonical SMILES for 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid is O=C(O)c1ccc(O)c(S(=O)(=O)c2c(O)ccc(C(=O)O)c2CCCCc2ccccc2)c1CCCCc1ccccc1.

What is the InChIKey of 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid?

The InChIKey is BRDJJKCLMJWFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O8S/c35-29-21-19-27(33(37)38)25(17-9-7-15-23-11-3-1-4-12-23)31(29)43(41,42)32-26(28(34(39)40)20-22-30(32)36)18-10-8-16-24-13-5-2-6-14-24/h1-6,11-14,19-22,35-36H,7-10,15-18H2,(H,37,38)(H,39,40).

What are the key properties of 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid?

3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid has a molecular weight of 602.71 g/mol, XLogP of 6.46, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid is sourced from PubChem (CID 70358904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).