5-chloro-2,4-dimethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 19194
• Molecular Formular: C8H8Cl2O4S
• Molecular Mass: 271.11772
• Monoisotopic Mass: 269.9520351
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)OC)Cl)Cl
• Canonical SMILES: COc1cc(OC)c(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C8H8Cl2O4S/c1-13-6-4-7(14-2)8(3-5(6)9)15(10,11)12/h3-4H,1-2H3
• InChIKey: HXTZVKXMOKCJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-dimethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2,4-dimethoxybenzene-1-sulfonyl chloride
• Synonyms: 5-Chloro-2,4-dimethoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 78046-28-3
• MDL Number: MFCD08687267
• PubChem SID: 160982501
• PubChem CID: 12712817

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.208251
• LogD (pH = 7.4): 2.208251
• Log P: 2.208251
• Molar Refractivity: 57.9834 cm^3
• Polarizability: 23.499783 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false