2,6-difluoro-3-(propane-1-sulfonamido)benzoic acid

• ChemBase ID: 53733
• Molecular Formular: C10H11F2NO4S
• Molecular Mass: 279.2604464
• Monoisotopic Mass: 279.03768528
• SMILES: S(=O)(=O)(Nc1c(c(C(=O)O)c(cc1)F)F)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)O)F
• InChI: InChI=1S/C10H11F2NO4S/c1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15/h3-4,13H,2,5H2,1H3,(H,14,15)
• InChIKey: RTAWCKGXCGSFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-(propane-1-sulfonamido)benzoic acid
• IUPAC Traditional name: 2,6-difluoro-3-(propane-1-sulfonamido)benzoic acid
• Synonyms: 2,6-Difluoro-3-(propane-1-sulfonamido)benzoic acid; 2,6-Difluoro-3-(propylsulfonamido)benzoic acid

Database IDs

• CAS Number: 1103234-56-5
• MDL Number: MFCD18157658
• PubChem SID: 162058496
• PubChem CID: 46192923

CALCULATED PROPERTIES

• Acid pKa: 2.4116583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6385487
• LogD (pH = 7.4): -2.4653583
• Log P: 1.3208914
• Molar Refractivity: 59.8266 cm^3
• Polarizability: 23.18749 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 208 °C; 205-208°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%