3-chloro-4-(trifluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 100233
• Molecular Formular: C7H3Cl2F3O3S
• Molecular Mass: 295.0631296
• Monoisotopic Mass: 293.91320498
• SMILES: O(c1c(cc(cc1)S(=O)(=O)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2F3O3S/c8-5-3-4(16(9,13)14)1-2-6(5)15-7(10,11)12/h1-3H
• InChIKey: LKVVZQXNPJBJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)benzenesulfonyl chloride
• Synonyms: 2-Chloro-4-(chlorosulphonyl)-alpha,alpha,alpha-trifluoroanisole; 2-Chloro-4-(chlorosulphonyl)phenyl trifluoromethyl ether; 3-Chloro-4-(trifluoromethoxy)benzenesulphonyl chloride

Database IDs

• CAS Number: 886762-48-7
• MDL Number: MFCD04972750
• PubChem SID: 162086565
• PubChem CID: 2782768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.954705
• LogD (pH = 7.4): 3.954705
• Log P: 3.954705
• Molar Refractivity: 48.1273 cm^3
• Polarizability: 20.694057 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Store under Argon