3,5-dimethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 240667
• Molecular Formular: C8H9ClO4S
• Molecular Mass: 236.67266
• Monoisotopic Mass: 235.99100745
• SMILES: S(=O)(=O)(c1cc(cc(c1)OC)OC)Cl
• Canonical SMILES: COc1cc(OC)cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO4S/c1-12-6-3-7(13-2)5-8(4-6)14(9,10)11/h3-5H,1-2H3
• InChIKey: YJDHWSWHDQCMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dimethoxybenzenesulfonyl chloride
• Synonyms: 3,5-dimethoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD18395735
• PubChem SID: 164296577
• PubChem CID: 15567167

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6042063
• LogD (pH = 7.4): 1.6042063
• Log P: 1.6042063
• Molar Refractivity: 53.1786 cm^3
• Polarizability: 21.517645 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.178

Product Information

• Purity: 95%