3-[(2-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228634
• Molecular Formular: C16H14ClNO4S
• Molecular Mass: 351.80466
• Monoisotopic Mass: 351.03320661
• SMILES: S(=O)(=O)(N(c1c(Cl)cccc1)CC=C)c1cc(C(=O)O)ccc1
• Canonical SMILES: C=CCN(S(=O)(=O)c1cccc(c1)C(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C16H14ClNO4S/c1-2-10-18(15-9-4-3-8-14(15)17)23(21,22)13-7-5-6-12(11-13)16(19)20/h2-9,11H,1,10H2,(H,19,20)
• InChIKey: HEKMQWWKGCTPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 3-[Allyl-(2-chloro-phenyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03152468
• PubChem SID: 164284544
• PubChem CID: 2345109

CALCULATED PROPERTIES

• Acid pKa: 3.742569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9197867
• LogD (pH = 7.4): 0.38964573
• Log P: 3.6774645
• Molar Refractivity: 89.0106 cm^3
• Polarizability: 34.719086 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.542

Product Information

• Purity: 95%