5-tert-butyl-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 31036
• Molecular Formular: C11H15ClO2S
• Molecular Mass: 246.7536
• Monoisotopic Mass: 246.0481284
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1C)Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Cl)C(C)(C)C
• InChI: InChI=1S/C11H15ClO2S/c1-8-5-6-9(11(2,3)4)7-10(8)15(12,13)14/h5-7H,1-4H3
• InChIKey: OVTOPAMDBHJZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-tert-butyl-2-methylbenzenesulfonyl chloride
• Synonyms: 5-tert-Butyl-2-methyl-benzenesulfonyl chloride

Database IDs

• CAS Number: 63452-62-0
• MDL Number: MFCD03147400
• PubChem SID: 160994343
• PubChem CID: 5168879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9780264
• LogD (pH = 7.4): 3.9780264
• Log P: 3.9780264
• Molar Refractivity: 63.9593 cm^3
• Polarizability: 25.408596 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.495

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%