5-methanesulfonyl-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 259126
• Molecular Formular: C8H9ClO4S2
• Molecular Mass: 268.73766
• Monoisotopic Mass: 267.96307845
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1C)Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H9ClO4S2/c1-6-3-4-7(14(2,10)11)5-8(6)15(9,12)13/h3-5H,1-2H3
• InChIKey: UAPXGQGQLFOWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-methanesulfonyl-2-methylbenzenesulfonyl chloride
• Synonyms: 5-methanesulfonyl-2-methylbenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 2224-67-1
• MDL Number: MFCD00085947
• PubChem SID: 164315036
• PubChem CID: 4548890

CALCULATED PROPERTIES

• Acid pKa: 19.689655
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2732788
• LogD (pH = 7.4): 1.2732788
• Log P: 1.2732788
• Molar Refractivity: 59.297 cm^3
• Polarizability: 24.251253 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.972

Product Information

• Purity: 95%