4-chloro-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 60610
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: c1(ccc(cc1C)S(=O)(=O)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3
• InChIKey: WEPYREBDJIVOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-3-methylbenzenesulfonyl chloride
• Synonyms: 4-Chloro-3-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 6291-02-7
• MDL Number: MFCD04117295
• PubChem SID: 162026351
• PubChem CID: 221001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.037015
• LogD (pH = 7.4): 3.037015
• Log P: 3.037015
• Molar Refractivity: 50.0982 cm^3
• Polarizability: 20.107359 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false