4-chloro-3-{[2-(4-fluorophenyl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 230700
• Molecular Formular: C15H13ClFNO4S
• Molecular Mass: 357.7844232
• Monoisotopic Mass: 357.0237848
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C15H13ClFNO4S/c16-13-6-3-11(15(19)20)9-14(13)23(21,22)18-8-7-10-1-4-12(17)5-2-10/h1-6,9,18H,7-8H2,(H,19,20)
• InChIKey: LNLYOYZSMOBPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[2-(4-fluorophenyl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{[2-(4-fluorophenyl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 4-Chloro-3-[2-(4-fluoro-phenyl)-ethylsulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03949016
• PubChem SID: 164286610
• PubChem CID: 2341155

CALCULATED PROPERTIES

• Acid pKa: 3.7941546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.51249
• LogD (pH = 7.4): -0.052085854
• Log P: 3.2204165
• Molar Refractivity: 84.7576 cm^3
• Polarizability: 32.92768 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.901

Product Information

• Purity: 95%