3-(2-methoxy-2-oxoethanesulfonyl)propanoic acid

• ChemBase ID: 269858
• Molecular Formular: C6H10O6S
• Molecular Mass: 210.205
• Monoisotopic Mass: 210.01980904
• SMILES: S(=O)(=O)(CC(=O)OC)CCC(=O)O
• Canonical SMILES: COC(=O)CS(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C6H10O6S/c1-12-6(9)4-13(10,11)3-2-5(7)8/h2-4H2,1H3,(H,7,8)
• InChIKey: PAQDCOIWLGCJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-2-oxoethanesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2-methoxy-2-oxoethanesulfonyl)propanoic acid
• Synonyms: 3-[(2-methoxy-2-oxoethane)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD12092288
• PubChem SID: 164325768
• PubChem CID: 43617885

CALCULATED PROPERTIES

• Acid pKa: 3.4545941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1552901
• LogD (pH = 7.4): -4.508471
• Log P: -1.3533415
• Molar Refractivity: 41.8387 cm^3
• Polarizability: 17.56162 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.869

Product Information

• Purity: 95%