4-methoxy-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 260483
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)C)Cl
• Canonical SMILES: COc1ccc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO3S/c1-6-5-7(12-2)3-4-8(6)13(9,10)11/h3-5H,1-2H3
• InChIKey: ORRJJCXQZGXRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2-methylbenzenesulfonyl chloride
• Synonyms: 4-methoxy-2-methylbenzene-1-sulfonyl chloride; 4-Methoxy-2-methyl-benzenesulfonyl chloride

Database IDs

• CAS Number: 68978-27-8
• MDL Number: MFCD09807684
• PubChem SID: 164316393
• PubChem CID: 12458761

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: 20.710644 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%; 97%