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

• ChemBase ID: 309300
• Molecular Formular: C8H8Cl2O4S
• Molecular Mass: 271.11772
• Monoisotopic Mass: 269.9520351
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)Cl)OC)Cl
• Canonical SMILES: COc1cc(c(cc1Cl)OC)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8Cl2O4S/c1-13-6-4-8(15(10,11)12)7(14-2)3-5(6)9/h3-4H,1-2H3
• InChIKey: KTSIEOKJPDDBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98546-13-5
• MDL Number: MFCD14702891

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: 23.510431 Å^3
• Polar Surface Area: 52.6 Å^2