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

• ChemBase ID: 309399
• Molecular Formular: C9H11ClO4S
• Molecular Mass: 250.69924
• Monoisotopic Mass: 250.00665751
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)C)OC)Cl
• Canonical SMILES: COc1cc(c(cc1C)OC)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO4S/c1-6-4-8(14-3)9(15(10,11)12)5-7(6)13-2/h4-5H,1-3H3
• InChIKey: DQPNDYCQGCHPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1225058-92-3
• MDL Number: MFCD12402635

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1176276
• LogD (pH = 7.4): 2.1176276
• Log P: 2.1176276
• Molar Refractivity: 58.2198 cm^3
• Polarizability: 23.26875 Å^3
• Polar Surface Area: 52.6 Å^2