4-tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 238244
• Molecular Formular: C12H17ClO2S
• Molecular Mass: 260.78018
• Monoisotopic Mass: 260.06377846
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C(C)(C)C)C)Cl
• Canonical SMILES: Cc1cc(cc(c1S(=O)(=O)Cl)C)C(C)(C)C
• InChI: InChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
• InChIKey: HZWYWYSLHBTTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride
• Synonyms: 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 70823-04-0
• MDL Number: MFCD02018257
• PubChem SID: 164294154
• PubChem CID: 3868506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.491448
• LogD (pH = 7.4): 4.491448
• Log P: 4.491448
• Molar Refractivity: 69.0005 cm^3
• Polarizability: 27.171223 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.994

Product Information

• Purity: 95%