benzyl 2,6-difluoro-3-(propane-1-sulfonamido)benzoate

• ChemBase ID: 53707
• Molecular Formular: C17H17F2NO4S
• Molecular Mass: 369.3829864
• Monoisotopic Mass: 369.08463547
• SMILES: S(=O)(=O)(Nc1c(c(C(=O)OCc2ccccc2)c(cc1)F)F)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)OCc1ccccc1)F
• InChI: InChI=1S/C17H17F2NO4S/c1-2-10-25(22,23)20-14-9-8-13(18)15(16(14)19)17(21)24-11-12-6-4-3-5-7-12/h3-9,20H,2,10-11H2,1H3
• InChIKey: ODYMHSYQVJAYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,6-difluoro-3-(propane-1-sulfonamido)benzoate
• IUPAC Traditional name: benzyl 2,6-difluoro-3-(propane-1-sulfonamido)benzoate
• Synonyms: Benzyl 2,6-difluoro-3-(propane-1-sulfonamido)-benzoate; benzyl 2,6-difluoro-3-(propane-1-sulfonamido)benzoate

Database IDs

• MDL Number: MFCD18157657
• PubChem SID: 162058470
• PubChem CID: 53396460

CALCULATED PROPERTIES

• Acid pKa: 7.110952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3819609
• LogD (pH = 7.4): 3.0091143
• Log P: 3.3912585
• Molar Refractivity: 89.2083 cm^3
• Polarizability: 34.636036 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%