2,4-dichloro-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 309270
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(c1c(c(c(cc1)Cl)C)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1C)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c1-4-5(8)2-3-6(7(4)9)13(10,11)12/h2-3H,1H3
• InChIKey: XMKNKDQXFBQJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4-dichloro-3-methylbenzenesulfonyl chloride
• Synonyms: 2,4-dichloro-3-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 69145-58-0
• MDL Number: MFCD03208897

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: 22.101875 Å^3
• Polar Surface Area: 34.14 Å^2