2-chloro-6-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 276147
• Molecular Formular: C7H5ClF3NO2S
• Molecular Mass: 259.6333096
• Monoisotopic Mass: 258.96816175
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1Cl)N
• Canonical SMILES: Clc1cccc(c1S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO2S/c8-5-3-1-2-4(7(9,10)11)6(5)15(12,13)14/h1-3H,(H2,12,13,14)
• InChIKey: IWTCGTRWYQNYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-chloro-6-(trifluoromethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06408807
• PubChem SID: 164332057
• PubChem CID: 43363673

CALCULATED PROPERTIES

• Acid pKa: 7.8792286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0595667
• LogD (pH = 7.4): 1.9528828
• Log P: 2.0611699
• Molar Refractivity: 48.9944 cm^3
• Polarizability: 19.044243 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%