3-chloro-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 100234
• Molecular Formular: C7H5ClF3NO3S
• Molecular Mass: 275.6327096
• Monoisotopic Mass: 274.96307637
• SMILES: O(c1c(cc(cc1)S(=O)(=O)N)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5ClF3NO3S/c8-5-3-4(16(12,13)14)1-2-6(5)15-7(9,10)11/h1-3H,(H2,12,13,14)
• InChIKey: AMQUNJSYSKKOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)benzenesulfonamide
• Synonyms: 3-Chloro-4-(trifluoromethoxy)benzenesulphonamide

Database IDs

• MDL Number: MFCD07368766
• PubChem SID: 162086524
• PubChem CID: 2782769

CALCULATED PROPERTIES

• Acid pKa: 9.675546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.614407
• LogD (pH = 7.4): 2.6123989
• Log P: 2.6144328
• Molar Refractivity: 46.091 cm^3
• Polarizability: 19.847025 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant