3-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid

• ChemBase ID: 230784
• Molecular Formular: C13H16F3NO4S
• Molecular Mass: 339.3306496
• Monoisotopic Mass: 339.07521366
• SMILES: S(=O)(=O)(NC(C(=O)O)C(CC)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC(C(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H16F3NO4S/c1-3-8(2)11(12(18)19)17-22(20,21)10-6-4-5-9(7-10)13(14,15)16/h4-8,11,17H,3H2,1-2H3,(H,18,19)
• InChIKey: KZQQUBYIRNCQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
• IUPAC Traditional name: 3-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
• Synonyms: 3-Methyl-2-(3-trifluoromethyl-benzenesulfonylamino)-pentanoic acid

Database IDs

• MDL Number: MFCD03949053
• PubChem SID: 164286694
• PubChem CID: 3673393

CALCULATED PROPERTIES

• Acid pKa: 3.3934975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9658095
• LogD (pH = 7.4): -0.34593263
• Log P: 3.0596125
• Molar Refractivity: 73.2614 cm^3
• Polarizability: 28.515387 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.087

Product Information

• Purity: 95%