5,5,5-trifluoro-4-(2-nitrobenzenesulfonamidomethyl)pentanoic acid

• ChemBase ID: 113180
• Molecular Formular: C12H13F3N2O6S
• Molecular Mass: 370.3016296
• Monoisotopic Mass: 370.04464181
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1)NCC(C(F)(F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H13F3N2O6S/c13-12(14,15)8(5-6-11(18)19)7-16-24(22,23)10-4-2-1-3-9(10)17(20)21/h1-4,8,16H,5-7H2,(H,18,19)
• InChIKey: YDTBNDVSIIGDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoro-4-(2-nitrobenzenesulfonamidomethyl)pentanoic acid
• IUPAC Traditional name: 5,5,5-trifluoro-4-(2-nitrobenzenesulfonamidomethyl)pentanoic acid
• Synonyms: 5,5,5-Trifluoro-4-({[(2-nitrophenyl)sulfonyl]amino}methyl)pentanoic acid

Database IDs

• MDL Number: MFCD00720439
• PubChem SID: 162098331
• PubChem CID: 2769951

CALCULATED PROPERTIES

• Acid pKa: 3.391801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.20165454
• LogD (pH = 7.4): -1.6362259
• Log P: 1.8970191
• Molar Refractivity: 75.8298 cm^3
• Polarizability: 28.871365 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.01876

Product Information

• Purity: 95+%