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

• ChemBase ID: 255024
• Molecular Formular: C9H11ClO4S
• Molecular Mass: 250.69924
• Monoisotopic Mass: 250.00665751
• SMILES: S(=O)(=O)(c1cc(c(cc1C)OC)OC)Cl
• Canonical SMILES: COc1cc(c(cc1OC)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO4S/c1-6-4-7(13-2)8(14-3)5-9(6)15(10,11)12/h4-5H,1-3H3
• InChIKey: IRHPZJPWXHAKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738190
• PubChem SID: 164310934
• PubChem CID: 16791394

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: 23.26748 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%