2-(2-methylpropane-2-sulfonyl)benzaldehyde

• ChemBase ID: 121815
• Molecular Formular: C11H14O3S
• Molecular Mass: 226.29206
• Monoisotopic Mass: 226.06636531
• SMILES: S(=O)(=O)(c1c(C=O)cccc1)C(C)(C)C
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C11H14O3S/c1-11(2,3)15(13,14)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3
• InChIKey: KNWMZVVKEWFVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropane-2-sulfonyl)benzaldehyde
• IUPAC Traditional name: 2-(2-methylpropane-2-sulfonyl)benzaldehyde
• Synonyms: 2-(tert-butylsulfonyl)benzaldehyde

Database IDs

• PubChem SID: 162216168
• PubChem CID: 769996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.036584
• LogD (pH = 7.4): 2.036584
• Log P: 2.036584
• Molar Refractivity: 60.2022 cm^3
• Polarizability: 23.73477 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true