(5-chloro-2-fluorophenyl)methanesulfonamide

• ChemBase ID: 237098
• Molecular Formular: C7H7ClFNO2S
• Molecular Mass: 223.6523832
• Monoisotopic Mass: 222.98700537
• SMILES: S(=O)(=O)(Cc1c(ccc(c1)Cl)F)N
• Canonical SMILES: Fc1ccc(cc1CS(=O)(=O)N)Cl
• InChI: InChI=1S/C7H7ClFNO2S/c8-6-1-2-7(9)5(3-6)4-13(10,11)12/h1-3H,4H2,(H2,10,11,12)
• InChIKey: JZYWLNRXGBOQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-fluorophenyl)methanesulfonamide
• IUPAC Traditional name: (5-chloro-2-fluorophenyl)methanesulfonamide
• Synonyms: (5-chloro-2-fluorophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD22375229
• PubChem SID: 164293008
• PubChem CID: 71755858

CALCULATED PROPERTIES

• Acid pKa: 10.140495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0881506
• LogD (pH = 7.4): 1.0874608
• Log P: 1.0881594
• Molar Refractivity: 47.8245 cm^3
• Polarizability: 19.201994 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%