5-tert-butyl-2,3-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 309273
• Molecular Formular: C12H17ClO2S
• Molecular Mass: 260.78018
• Monoisotopic Mass: 260.06377846
• SMILES: S(=O)(=O)(c1cc(cc(c1C)C)C(C)(C)C)Cl
• Canonical SMILES: Cc1c(C)cc(cc1S(=O)(=O)Cl)C(C)(C)C
• InChI: InChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-11(9(8)2)16(13,14)15/h6-7H,1-5H3
• InChIKey: VYWPKUNQVPGULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2,3-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-tert-butyl-2,3-dimethylbenzenesulfonyl chloride
• Synonyms: 5-tert-butyl-2,3-dimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 339370-16-0
• MDL Number: MFCD00453973

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: 27.169098 Å^3
• Polar Surface Area: 34.14 Å^2