2,3-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 25791
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(c1c(c(ccc1)C)C)Cl
• Canonical SMILES: Cc1cccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3
• InChIKey: VUNHYCUCWBMXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,3-dimethylbenzenesulfonyl chloride
• Synonyms: 2,3-Dimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 2905-31-9
• MDL Number: MFCD00177742
• PubChem SID: 160989098
• PubChem CID: 12548721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9463916
• LogD (pH = 7.4): 2.9463916
• Log P: 2.9463916
• Molar Refractivity: 50.3346 cm^3
• Polarizability: 19.91342 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false