4-methoxy-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 19040
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)C)Cl
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO3S/c1-6-5-7(13(9,10)11)3-4-8(6)12-2/h3-5H,1-2H3
• InChIKey: JJDPJUVEBAXEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-3-methylbenzenesulfonyl chloride
• Synonyms: 4-methoxy-3-methylbenzenesulfonyl chloride; 4-Methoxy-3-methyl-benzenesulfonyl chloride

Database IDs

• CAS Number: 84910-98-5
• MDL Number: MFCD08445775
• PubChem SID: 160982347
• PubChem CID: 15915317

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: 20.709888 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Partition Coefficient: 2.345
• Hydrophobicity(logP): 0.588

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%