4-chloro-3-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228693
• Molecular Formular: C16H13Cl2NO4S
• Molecular Mass: 386.24972
• Monoisotopic Mass: 384.99423426
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1ccc(cc1)Cl)CC=C
• Canonical SMILES: C=CCN(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13Cl2NO4S/c1-2-9-19(13-6-4-12(17)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)18/h2-8,10H,1,9H2,(H,20,21)
• InChIKey: DCBLWRXMEUMKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 3-[Allyl-(4-chloro-phenyl)-sulfamoyl]-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03964196
• PubChem SID: 164284603
• PubChem CID: 4989560

CALCULATED PROPERTIES

• Acid pKa: 3.7916107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5712106
• LogD (pH = 7.4): 1.0152941
• Log P: 4.2815094
• Molar Refractivity: 93.8154 cm^3
• Polarizability: 36.659515 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.819

Product Information

• Purity: 95%