1-tert-butyl-4-(ethenesulfonyl)benzene

• ChemBase ID: 285140
• Molecular Formular: C12H16O2S
• Molecular Mass: 224.31924
• Monoisotopic Mass: 224.08710075
• SMILES: S(=O)(=O)(c1ccc(C(C)(C)C)cc1)C=C
• Canonical SMILES: C=CS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H16O2S/c1-5-15(13,14)11-8-6-10(7-9-11)12(2,3)4/h5-9H,1H2,2-4H3
• InChIKey: XUCGDKWYZOHBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-(ethenesulfonyl)benzene
• IUPAC Traditional name: 1-tert-butyl-4-(ethenesulfonyl)benzene
• Synonyms: 1-tert-butyl-4-(ethenesulfonyl)benzene

Database IDs

• MDL Number: MFCD02140674
• PubChem SID: 180670671
• PubChem CID: 879322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0909586
• LogD (pH = 7.4): 3.0909586
• Log P: 3.0909586
• Molar Refractivity: 62.2641 cm^3
• Polarizability: 25.191378 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%