methyl 2-methanesulfinylacetate

• ChemBase ID: 137850
• Molecular Formular: C4H8O3S
• Molecular Mass: 136.16952
• Monoisotopic Mass: 136.01941512
• SMILES: COC(=O)CS(=O)C
• Canonical SMILES: COC(=O)CS(=O)C
• InChI: InChI=1S/C4H8O3S/c1-7-4(5)3-8(2)6/h3H2,1-2H3
• InChIKey: DWNQOKWDJKLVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methanesulfinylacetate
• IUPAC Traditional name: methyl 2-methanesulfinylacetate
• Synonyms: Methyl methylsulfinylacetate; methyl 2-methanesulfinylacetate; 甲基亚磺酰基乙酸甲酯

Database IDs

• CAS Number: 52147-67-8
• MDL Number: MFCD00002092
• Beilstein Number: 1854014
• PubChem SID: 162232111
• PubChem CID: 104097

CALCULATED PROPERTIES

• Acid pKa: 12.965296
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3274206
• LogD (pH = 7.4): -1.3274218
• Log P: -1.3274206
• Molar Refractivity: 31.4957 cm^3
• Polarizability: 12.573441 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.992

Product Information

• Purity: 95%; 96%
• Linear Formula: CH3S(O)CH2COOCH3