3,5-dichloro-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 243609
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)C)Cl)Cl
• Canonical SMILES: Cc1c(Cl)cc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,1H3
• InChIKey: OLFWFOJPCBLRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dichloro-4-methylbenzenesulfonyl chloride
• Synonyms: 3,5-dichloro-4-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16112611
• PubChem SID: 164299519
• PubChem CID: 13491220

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: 22.072727 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%