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

• ChemBase ID: 236720
• Molecular Formular: C11H12F3NO4S
• Molecular Mass: 311.2774896
• Monoisotopic Mass: 311.04391353
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO4S/c12-11(13,14)8-3-1-4-9(7-8)20(18,19)15-6-2-5-10(16)17/h1,3-4,7,15H,2,5-6H2,(H,16,17)
• InChIKey: YMRXWPCWJDWPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01751667
• PubChem SID: 164292630
• PubChem CID: 1582749

CALCULATED PROPERTIES

• Acid pKa: 3.2620401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53436995
• LogD (pH = 7.4): -1.7503892
• Log P: 1.6844584
• Molar Refractivity: 64.6253 cm^3
• Polarizability: 24.92843 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 155°C
• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%