2-(4-phenylsulfanylanilino)benzoic acid

C19H15NO2S — CID 44520995

IUPAC2-(4-phenylsulfanylanilino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C19H15NO2S/c21-19(22)17-8-4-5-9-18(17)20-14-10-12-16(13-11-14)23-15-6-2-1-3-7-15/h1-13,20H,(H,21,22)
InChIKeyLMAUGPYKUIWVAT-UHFFFAOYSA-N
MW321.40 g/mol
LogP5.28
Rot. Bonds5

About 2-(4-phenylsulfanylanilino)benzoic acid

2-(4-phenylsulfanylanilino)benzoic acid (PubChem CID 44520995) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(4-phenylsulfanylanilino)benzoic acid.

Molecular Properties

Compound Name2-(4-phenylsulfanylanilino)benzoic acid
PubChem CID44520995
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name2-(4-phenylsulfanylanilino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C19H15NO2S/c21-19(22)17-8-4-5-9-18(17)20-14-10-12-16(13-11-14)23-15-6-2-1-3-7-15/h1-13,20H,(H,21,22)
InChIKeyLMAUGPYKUIWVAT-UHFFFAOYSA-N
XLogP5.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-phenylsulfanylanilino)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-phenylsulfanylanilino)benzoic acid?
The IUPAC name of 2-(4-phenylsulfanylanilino)benzoic acid (CID 44520995) is 2-(4-phenylsulfanylanilino)benzoic acid.
What is the SMILES notation for 2-(4-phenylsulfanylanilino)benzoic acid?
The canonical SMILES for 2-(4-phenylsulfanylanilino)benzoic acid is O=C(O)c1ccccc1Nc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylsulfanylanilino)benzoic acid?
The InChIKey is LMAUGPYKUIWVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c21-19(22)17-8-4-5-9-18(17)20-14-10-12-16(13-11-14)23-15-6-2-1-3-7-15/h1-13,20H,(H,21,22).
What are the key properties of 2-(4-phenylsulfanylanilino)benzoic acid?
2-(4-phenylsulfanylanilino)benzoic acid has a molecular weight of 321.40 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylsulfanylanilino)benzoic acid is sourced from PubChem (CID 44520995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).