3-[(2-phenylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 234330
• Molecular Formular: C19H15NO4S
• Molecular Mass: 353.3917
• Monoisotopic Mass: 353.07217897
• SMILES: S(=O)(=O)(Nc1c(c2ccccc2)cccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H15NO4S/c21-19(22)15-9-6-10-16(13-15)25(23,24)20-18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-13,20H,(H,21,22)
• InChIKey: LVDGNNPNKCSKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-phenylphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-[(1,1'-biphenyl-2-ylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD05265138
• PubChem SID: 164290240
• PubChem CID: 2095484

CALCULATED PROPERTIES

• Acid pKa: 3.7435791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0060928
• LogD (pH = 7.4): 0.29621726
• Log P: 3.7657194
• Molar Refractivity: 95.2826 cm^3
• Polarizability: 38.45054 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 4.679

Product Information

• Purity: 95%