2,4,5-trimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 25790
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(c1cc(c(cc1C)C)C)Cl
• Canonical SMILES: Cc1cc(c(cc1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO2S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3
• InChIKey: ZFMHIKFWALHYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4,5-trimethylbenzenesulfonyl chloride
• Synonyms: 2,4,5-Trimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 92890-80-7
• MDL Number: MFCD09880301
• PubChem SID: 160989097
• PubChem CID: 13310192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.459813
• LogD (pH = 7.4): 3.459813
• Log P: 3.459813
• Molar Refractivity: 55.3758 cm^3
• Polarizability: 21.669704 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