2-chloro-5-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228680
• Molecular Formular: C16H13Cl2NO4S
• Molecular Mass: 386.24972
• Monoisotopic Mass: 384.99423426
• SMILES: S(=O)(=O)(N(c1ccc(cc1)Cl)CC=C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: C=CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13Cl2NO4S/c1-2-9-19(12-5-3-11(17)4-6-12)24(22,23)13-7-8-15(18)14(10-13)16(20)21/h2-8,10H,1,9H2,(H,20,21)
• InChIKey: ZPEKJFYBCQQDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 5-[Allyl-(4-chloro-phenyl)-sulfamoyl]-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03478357
• PubChem SID: 164284590
• PubChem CID: 3773026

CALCULATED PROPERTIES

• Acid pKa: 2.7392159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5882844
• LogD (pH = 7.4): 0.7829987
• Log P: 4.2815094
• Molar Refractivity: 93.8154 cm^3
• Polarizability: 36.65211 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.519

Product Information

• Purity: 95%