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

• ChemBase ID: 231317
• Molecular Formular: C16H13ClFNO4S
• Molecular Mass: 369.7951232
• Monoisotopic Mass: 369.0237848
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1ccc(cc1)F)CC=C
• Canonical SMILES: C=CCN(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C16H13ClFNO4S/c1-2-9-19(13-6-4-12(18)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)17/h2-8,10H,1,9H2,(H,20,21)
• InChIKey: BNLMJDUQUYBCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965814
• PubChem SID: 164287227
• PubChem CID: 2388817

CALCULATED PROPERTIES

• Acid pKa: 3.7916107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1098678
• LogD (pH = 7.4): 0.5539513
• Log P: 3.8201666
• Molar Refractivity: 89.227 cm^3
• Polarizability: 34.492474 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.249

Product Information

• Purity: 95%