1-chloro-4-chloromethanesulfonylbenzene

• ChemBase ID: 42287
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCl
• Canonical SMILES: ClCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c8-5-12(10,11)7-3-1-6(9)2-4-7/h1-4H,5H2
• InChIKey: SAOGOJANGOKVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-chloromethanesulfonylbenzene
• IUPAC Traditional name: 1-chloro-4-chloromethanesulfonylbenzene
• Synonyms: (Chloromethyl)(4-chlorophenyl)dioxo-lambda~6~-sulfane

Database IDs

• CAS Number: 5943-04-4
• MDL Number: MFCD00032558
• PubChem SID: 162047050
• PubChem CID: 80045

CALCULATED PROPERTIES

• Polarizability: 20.126928 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.988638
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1909692
• LogD (pH = 7.4): 2.1909692
• Log P: 2.1909692
• Molar Refractivity: 48.957 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%