2-methanesulfonyl-2-methylpropanal

• ChemBase ID: 240773
• Molecular Formular: C5H10O3S
• Molecular Mass: 150.1961
• Monoisotopic Mass: 150.03506518
• SMILES: S(=O)(=O)(C(C=O)(C)C)C
• Canonical SMILES: O=CC(S(=O)(=O)C)(C)C
• InChI: InChI=1S/C5H10O3S/c1-5(2,4-6)9(3,7)8/h4H,1-3H3
• InChIKey: VQTVVYORTKZNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-2-methylpropanal
• IUPAC Traditional name: 2-methanesulfonyl-2-methylpropanal
• Synonyms: 2-methanesulfonyl-2-methylpropanal

Database IDs

• MDL Number: MFCD19632836
• PubChem SID: 164296683
• PubChem CID: 15646442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5235069
• LogD (pH = 7.4): -0.5235069
• Log P: -0.5235069
• Molar Refractivity: 34.6504 cm^3
• Polarizability: 14.266983 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.533

Product Information

• Purity: 95%