2-(4-methanesulfonylphenyl)oxirane

• ChemBase ID: 260344
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: S(=O)(=O)(c1ccc(C2OC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)C1OC1
• InChI: InChI=1S/C9H10O3S/c1-13(10,11)8-4-2-7(3-5-8)9-6-12-9/h2-5,9H,6H2,1H3
• InChIKey: MGRQDNBYYRNGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738803
• PubChem SID: 164316254
• PubChem CID: 16792009

CALCULATED PROPERTIES

• Acid pKa: 19.697792
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57757324
• LogD (pH = 7.4): 0.57757324
• Log P: 0.57757324
• Molar Refractivity: 49.3299 cm^3
• Polarizability: 19.969439 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.355

Product Information

• Purity: 95%