2,4-dichloro-6-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 87005
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(c1c(cc(cc1C)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c1-4-2-5(8)3-6(9)7(4)13(10,11)12/h2-3H,1H3
• InChIKey: LHMUXGRPLOUXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4-dichloro-6-methylbenzenesulfonyl chloride
• Synonyms: 2,4-Dichloro-6-methylbenzenesulphonyl chloride

Database IDs

• CAS Number: 175278-26-9
• MDL Number: MFCD00204179
• PubChem SID: 162074121
• PubChem CID: 2801387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6410596
• LogD (pH = 7.4): 3.6410596
• Log P: 3.6410596
• Molar Refractivity: 54.903 cm^3
• Polarizability: 22.104095 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive