4-(4-chlorobenzenesulfonamidomethyl)-5,5,5-trifluoropentanoic acid

• ChemBase ID: 113179
• Molecular Formular: C12H13ClF3NO4S
• Molecular Mass: 359.7491296
• Monoisotopic Mass: 359.02059124
• SMILES: S(=O)(=O)(NCC(C(F)(F)F)CCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClF3NO4S/c13-9-2-4-10(5-3-9)22(20,21)17-7-8(12(14,15)16)1-6-11(18)19/h2-5,8,17H,1,6-7H2,(H,18,19)
• InChIKey: VKHJEEXMUYSYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzenesulfonamidomethyl)-5,5,5-trifluoropentanoic acid
• IUPAC Traditional name: 4-(4-chlorobenzenesulfonamidomethyl)-5,5,5-trifluoropentanoic acid
• Synonyms: 4-({[(4-Chlorophenyl)sulfonyl]amino}methyl)-5,5,5-trifluoropentanoic acid

Database IDs

• MDL Number: MFCD00719198
• PubChem SID: 162098747
• PubChem CID: 2769950

CALCULATED PROPERTIES

• Acid pKa: 3.6663659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67276925
• LogD (pH = 7.4): -0.85937744
• Log P: 2.5053144
• Molar Refractivity: 73.3099 cm^3
• Polarizability: 28.733036 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.67776

Product Information

• Purity: 95+%