3-[(E)-2-phenylethenesulfonamido]benzoic acid

• ChemBase ID: 232353
• Molecular Formular: C15H13NO4S
• Molecular Mass: 303.33302
• Monoisotopic Mass: 303.0565289
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H13NO4S/c17-15(18)13-7-4-8-14(11-13)16-21(19,20)10-9-12-5-2-1-3-6-12/h1-11,16H,(H,17,18)/b10-9+
• InChIKey: XCLRXFSRZUJEQY-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-phenylethenesulfonamido]benzoic acid
• IUPAC Traditional name: 3-[(E)-2-phenylethenesulfonamido]benzoic acid
• Synonyms: 3-(2-Phenyl-ethenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD00518577
• PubChem SID: 164288263
• PubChem CID: 765694

CALCULATED PROPERTIES

• Acid pKa: 3.9661217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79742193
• LogD (pH = 7.4): -0.83892244
• Log P: 2.3394547
• Molar Refractivity: 79.9229 cm^3
• Polarizability: 31.077982 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.031

Product Information

• Purity: 95%