2-chloro-4-fluoro-5-methylbenzene-1-sulfonamide

• ChemBase ID: 238836
• Molecular Formular: C7H7ClFNO2S
• Molecular Mass: 223.6523832
• Monoisotopic Mass: 222.98700537
• SMILES: S(=O)(=O)(c1c(cc(c(c1)C)F)Cl)N
• Canonical SMILES: Fc1cc(Cl)c(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C7H7ClFNO2S/c1-4-2-7(13(10,11)12)5(8)3-6(4)9/h2-3H,1H3,(H2,10,11,12)
• InChIKey: QTZFXXLSYQSELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-4-fluoro-5-methylbenzenesulfonamide
• Synonyms: 2-chloro-4-fluoro-5-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12026247
• PubChem SID: 164294746
• PubChem CID: 50998098

CALCULATED PROPERTIES

• Acid pKa: 8.765397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8392358
• LogD (pH = 7.4): 1.8232435
• Log P: 1.8394446
• Molar Refractivity: 48.2783 cm^3
• Polarizability: 19.134762 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%