5,5,5-trifluoro-4-(4-methylbenzenesulfonamidomethyl)pentanoic acid

• ChemBase ID: 113181
• Molecular Formular: C13H16F3NO4S
• Molecular Mass: 339.3306496
• Monoisotopic Mass: 339.07521366
• SMILES: S(=O)(=O)(NCC(C(F)(F)F)CCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H16F3NO4S/c1-9-2-5-11(6-3-9)22(20,21)17-8-10(13(14,15)16)4-7-12(18)19/h2-3,5-6,10,17H,4,7-8H2,1H3,(H,18,19)
• InChIKey: DNXMHEYTZSKYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoro-4-(4-methylbenzenesulfonamidomethyl)pentanoic acid
• IUPAC Traditional name: 5,5,5-trifluoro-4-(4-methylbenzenesulfonamidomethyl)pentanoic acid
• Synonyms: 5,5,5-Trifluoro-4-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid

Database IDs

• MDL Number: MFCD00841369
• PubChem SID: 162098775
• PubChem CID: 2769952

CALCULATED PROPERTIES

• Acid pKa: 3.7775736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.716174
• LogD (pH = 7.4): -0.86611605
• Log P: 2.440933
• Molar Refractivity: 73.5463 cm^3
• Polarizability: 28.462341 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.38376

Product Information

• Purity: 95+%