2-(4-methanesulfonylphenyl)-2-methyloxirane

• ChemBase ID: 247536
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: S(=O)(=O)(c1ccc(C2(OC2)C)cc1)C
• Canonical SMILES: CC1(OC1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C10H12O3S/c1-10(7-13-10)8-3-5-9(6-4-8)14(2,11)12/h3-6H,7H2,1-2H3
• InChIKey: YIMSGCFJKTYQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-2-methyloxirane
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-2-methyloxirane
• Synonyms: 2-(4-methanesulfonylphenyl)-2-methyloxirane

Database IDs

• MDL Number: MFCD17219150
• PubChem SID: 164303446
• PubChem CID: 62773377

CALCULATED PROPERTIES

• Acid pKa: 19.697739
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8581499
• LogD (pH = 7.4): 0.8581499
• Log P: 0.8581499
• Molar Refractivity: 53.9681 cm^3
• Polarizability: 21.802763 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%