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

• ChemBase ID: 232124
• Molecular Formular: C15H13NO4S
• Molecular Mass: 303.33302
• Monoisotopic Mass: 303.0565289
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H13NO4S/c17-15(18)13-6-8-14(9-7-13)16-21(19,20)11-10-12-4-2-1-3-5-12/h1-11,16H,(H,17,18)/b11-10+
• InChIKey: KNCKFVUBJAWFPQ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-phenylethenesulfonamido]benzoic acid
• IUPAC Traditional name: 4-[(E)-2-phenylethenesulfonamido]benzoic acid
• Synonyms: 4-(2-Phenyl-ethenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD00222946
• PubChem SID: 164288034
• PubChem CID: 765496

CALCULATED PROPERTIES

• Acid pKa: 4.491645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2917869
• LogD (pH = 7.4): -0.47500482
• Log P: 2.3394547
• Molar Refractivity: 79.9229 cm^3
• Polarizability: 31.077507 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 3.031

Product Information

• Purity: 95%