4,5-dichloro-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 309479
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)Cl)Cl
• Canonical SMILES: Cc1cc(Cl)c(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c1-4-2-5(8)6(9)3-7(4)13(10,11)12/h2-3H,1H3
• InChIKey: TYZBDEJHZYVWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4,5-dichloro-2-methylbenzenesulfonyl chloride
• Synonyms: 4,5-dichloro-2-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 1215295-88-7
• MDL Number: MFCD12402636

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: 22.10053 Å^3
• Polar Surface Area: 34.14 Å^2