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

• ChemBase ID: 282034
• Molecular Formular: C8H8Cl2O4S
• Molecular Mass: 271.11772
• Monoisotopic Mass: 269.9520351
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)OC)OC)Cl
• Canonical SMILES: COc1cc(c(cc1OC)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8Cl2O4S/c1-13-6-3-5(9)8(15(10,11)12)4-7(6)14-2/h3-4H,1-2H3
• InChIKey: MDJHQHAIBSOFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205091
• PubChem SID: 180667565
• PubChem CID: 22185852

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: 23.507946 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%