2,6-dichloro-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 254856
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(c1c(c(ccc1Cl)C)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1S(=O)(=O)Cl)Cl)C
• InChI: InChI=1S/C7H5Cl3O2S/c1-4-2-3-5(8)7(6(4)9)13(10,11)12/h2-3H,1H3
• InChIKey: MECQULFAAYGDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-dichloro-3-methylbenzenesulfonyl chloride
• Synonyms: 2,6-dichloro-3-methylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08443169
• PubChem SID: 164310766
• PubChem CID: 16769922

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: 22.120218 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%