3,4-dichloro-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 309593
• Molecular Formular: C7H5Cl3O3S
• Molecular Mass: 275.5368
• Monoisotopic Mass: 273.90249806
• SMILES: S(=O)(=O)(c1c(c(c(cc1)Cl)Cl)OC)Cl
• Canonical SMILES: COc1c(Cl)c(Cl)ccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O3S/c1-13-7-5(14(10,11)12)3-2-4(8)6(7)9/h2-3H,1H3
• InChIKey: GLBKBJCCCSOVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-dichloro-2-methoxybenzenesulfonyl chloride
• Synonyms: 3,4-dichloro-2-methoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 1246776-77-1
• MDL Number: MFCD18381937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.969967
• LogD (pH = 7.4): 2.969967
• Log P: 2.969967
• Molar Refractivity: 56.325 cm^3
• Polarizability: 22.951199 Å^3
• Polar Surface Area: 43.37 Å^2