methyl 3-(4-fluorophenyl)-3-(2,3,4-trifluorobenzenesulfonamido)propanoate

• ChemBase ID: 240407
• Molecular Formular: C16H13F4NO4S
• Molecular Mass: 391.3373328
• Monoisotopic Mass: 391.05014178
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)NC(CC(=O)OC)c1ccc(cc1)F
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)F)NS(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H13F4NO4S/c1-25-14(22)8-12(9-2-4-10(17)5-3-9)21-26(23,24)13-7-6-11(18)15(19)16(13)20/h2-7,12,21H,8H2,1H3
• InChIKey: CEBVIHKIIZLCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-fluorophenyl)-3-(2,3,4-trifluorobenzenesulfonamido)propanoate
• IUPAC Traditional name: methyl 3-(4-fluorophenyl)-3-(2,3,4-trifluorobenzenesulfonamido)propanoate
• Synonyms: methyl 3-(4-fluorophenyl)-3-(2,3,4-trifluorobenzenesulfonamido)propanoate

Database IDs

• MDL Number: MFCD22392133
• PubChem SID: 164296317
• PubChem CID: 71756543

CALCULATED PROPERTIES

• Acid pKa: 7.517465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0152142
• LogD (pH = 7.4): 2.8088691
• Log P: 3.0188906
• Molar Refractivity: 83.8141 cm^3
• Polarizability: 32.448223 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%