5-methoxy-2,4-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 309375
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1cc(c(cc1C)C)OC)Cl
• Canonical SMILES: COc1cc(c(cc1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-6-4-7(2)9(14(10,11)12)5-8(6)13-3/h4-5H,1-3H3
• InChIKey: AMZJHRQSVQIDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,4-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-methoxy-2,4-dimethylbenzenesulfonyl chloride
• Synonyms: 5-methoxy-2,4-dimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 91179-11-2
• MDL Number: MFCD12402640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7887204
• LogD (pH = 7.4): 2.7887204
• Log P: 2.7887204
• Molar Refractivity: 56.7978 cm^3
• Polarizability: 22.463802 Å^3
• Polar Surface Area: 43.37 Å^2