2-methoxy-5-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 6944
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: c1(cc(ccc1OC)C)S(=O)(=O)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H9ClO3S/c1-6-3-4-7(12-2)8(5-6)13(9,10)11/h3-5H,1-2H3
• InChIKey: BJYNYQGJTZULJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methoxy-5-methylbenzenesulfonyl chloride
• Synonyms: 6-Methoxy-m-toluenesulfonyl chloride; 2-Methoxy-5-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 88040-86-2
• MDL Number: MFCD00060552
• PubChem SID: 160970251
• PubChem CID: 145149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.275299
• LogD (pH = 7.4): 2.275299
• Log P: 2.275299
• Molar Refractivity: 51.7566 cm^3
• Polarizability: 20.712135 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C; 82-84°C
• Partition Coefficient: 2.345
• Hydrophobicity(logP): 0.588

Safety Information

• Storage Warning: MOISTURE SENSITIVE, KEEP COLD, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%