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

• ChemBase ID: 19218
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)C)C)Cl
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H11ClO3S/c1-6-4-8(13-3)9(5-7(6)2)14(10,11)12/h4-5H,1-3H3
• InChIKey: FQEJULWDCYVGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90416-52-7
• MDL Number: MFCD08443668
• PubChem SID: 160982525
• PubChem CID: 16641357

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: 22.464493 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false