2-chloro-5-[phenyl(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228738
• Molecular Formular: C16H14ClNO4S
• Molecular Mass: 351.80466
• Monoisotopic Mass: 351.03320661
• SMILES: S(=O)(=O)(N(c1ccccc1)CC=C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: C=CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)c1ccccc1
• InChI: InChI=1S/C16H14ClNO4S/c1-2-10-18(12-6-4-3-5-7-12)23(21,22)13-8-9-15(17)14(11-13)16(19)20/h2-9,11H,1,10H2,(H,19,20)
• InChIKey: CWKUTZMNCCUMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[phenyl(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[phenyl(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 5-(Allyl-phenyl-sulfamoyl)-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03653047
• PubChem SID: 164284648
• PubChem CID: 2375923

CALCULATED PROPERTIES

• Acid pKa: 2.7392159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9842397
• LogD (pH = 7.4): 0.178954
• Log P: 3.6774645
• Molar Refractivity: 89.0106 cm^3
• Polarizability: 34.738113 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.635

Product Information

• Purity: 95%