3-chloro-5-fluoro-2-methylbenzene-1-sulfonamide

• ChemBase ID: 99196
• Molecular Formular: C7H7ClFNO2S
• Molecular Mass: 223.6523832
• Monoisotopic Mass: 222.98700537
• SMILES: Clc1cc(cc(c1C)S(=O)(=O)N)F
• Canonical SMILES: Fc1cc(Cl)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C7H7ClFNO2S/c1-4-6(8)2-5(9)3-7(4)13(10,11)12/h2-3H,1H3,(H2,10,11,12)
• InChIKey: GQXCKIZUZLAIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-5-fluoro-2-methylbenzenesulfonamide
• Synonyms: 3-Chloro-5-fluoro-2-methylbenzenesulphonamide 97%; 3-chloro-5-fluoro-2-methylbenzenesulfonamide

Database IDs

• CAS Number: 306937-31-5
• MDL Number: MFCD02180956
• PubChem SID: 162085486
• PubChem CID: 2773665

CALCULATED PROPERTIES

• Acid pKa: 8.909864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8392949
• LogD (pH = 7.4): 1.827751
• Log P: 1.8394446
• Molar Refractivity: 48.2783 cm^3
• Polarizability: 19.114069 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%