2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid

C14H12O6S — CID 59081839

IUPAC2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(S(O)(O)O)cc1
InChIInChI=1S/C14H12O6S/c15-13(11-3-1-2-4-12(11)14(16)17)9-5-7-10(8-6-9)21(18,19)20/h1-8,18-20H,(H,16,17)
InChIKeyXZFBAUJQVCMKQU-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.20
Rot. Bonds4

About 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid

2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid (PubChem CID 59081839) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid
PubChem CID59081839
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(S(O)(O)O)cc1
InChIInChI=1S/C14H12O6S/c15-13(11-3-1-2-4-12(11)14(16)17)9-5-7-10(8-6-9)21(18,19)20/h1-8,18-20H,(H,16,17)
InChIKeyXZFBAUJQVCMKQU-UHFFFAOYSA-N
XLogP3.20
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic 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 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid?
The IUPAC name of 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid (CID 59081839) is 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid?
The canonical SMILES for 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(S(O)(O)O)cc1.
What is the InChIKey of 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid?
The InChIKey is XZFBAUJQVCMKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c15-13(11-3-1-2-4-12(11)14(16)17)9-5-7-10(8-6-9)21(18,19)20/h1-8,18-20H,(H,16,17).
What are the key properties of 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid?
2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid has a molecular weight of 308.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid is sourced from PubChem (CID 59081839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).