methyl 2-ethanesulfonamidoacetate

• ChemBase ID: 257368
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(NCC(=O)OC)CC
• Canonical SMILES: COC(=O)CNS(=O)(=O)CC
• InChI: InChI=1S/C5H11NO4S/c1-3-11(8,9)6-4-5(7)10-2/h6H,3-4H2,1-2H3
• InChIKey: FXIRRAWRBRGKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-ethanesulfonamidoacetate
• IUPAC Traditional name: methyl 2-ethanesulfonamidoacetate
• Synonyms: methyl [(ethylsulfonyl)amino]acetate

Database IDs

• MDL Number: MFCD06041936
• PubChem SID: 164313278
• PubChem CID: 19684348

CALCULATED PROPERTIES

• Acid pKa: 9.222993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1787717
• LogD (pH = 7.4): -1.1844347
• Log P: -1.1786989
• Molar Refractivity: 38.6897 cm^3
• Polarizability: 16.196693 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.116

Product Information

• Purity: 95%