4-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid

• ChemBase ID: 236179
• Molecular Formular: C11H11ClF3NO4S
• Molecular Mass: 345.7225496
• Monoisotopic Mass: 345.00494118
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(cc1)Cl)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C11H11ClF3NO4S/c12-9-4-3-7(6-8(9)11(13,14)15)21(19,20)16-5-1-2-10(17)18/h3-4,6,16H,1-2,5H2,(H,17,18)
• InChIKey: SOTWEMRFHGITKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• IUPAC Traditional name: 4-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• Synonyms: 4-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)butanoic acid

Database IDs

• MDL Number: MFCD03786818
• PubChem SID: 164292089
• PubChem CID: 1582731

CALCULATED PROPERTIES

• Acid pKa: 3.1049314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.077595524
• LogD (pH = 7.4): -1.1753889
• Log P: 2.2885032
• Molar Refractivity: 69.4301 cm^3
• Polarizability: 26.944784 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.157

Product Information

• Purity: 95%