4-methoxy-2,6-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 77195
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1c(cc(cc1C)OC)C)Cl
• Canonical SMILES: COc1cc(C)c(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-6-4-8(13-3)5-7(2)9(6)14(10,11)12/h4-5H,1-3H3
• InChIKey: FARJAHHRGCAAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,6-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2,6-dimethylbenzenesulfonyl chloride
• Synonyms: 4-methoxy-2,6-dimethylbenzenesulfonyl chloride; 2,6-Dimethyl-4-methoxybenzenesulphonyl chloride; 4-(Chlorosulphonyl)-3,5-dimethylanisole

Database IDs

• CAS Number: 55661-08-0
• MDL Number: MFCD00210327
• PubChem SID: 162103882
• PubChem CID: 15917496

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: 22.464619 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.087

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%