1,3-diethyl 2-methanesulfonamidopropanedioate

• ChemBase ID: 273895
• Molecular Formular: C8H15NO6S
• Molecular Mass: 253.2728
• Monoisotopic Mass: 253.06200821
• SMILES: S(=O)(=O)(NC(C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NS(=O)(=O)C
• InChI: InChI=1S/C8H15NO6S/c1-4-14-7(10)6(8(11)15-5-2)9-16(3,12)13/h6,9H,4-5H2,1-3H3
• InChIKey: HSSFRIVDLKBXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-methanesulfonamidopropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-methanesulfonamidopropanedioate
• Synonyms: 1,3-diethyl 2-methanesulfonamidopropanedioate

Database IDs

• MDL Number: MFCD12087318
• PubChem SID: 164329805
• PubChem CID: 15096438

CALCULATED PROPERTIES

• Acid pKa: 5.9256287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49709478
• LogD (pH = 7.4): -1.4462894
• Log P: -0.8338681
• Molar Refractivity: 54.0637 cm^3
• Polarizability: 22.564777 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.08

Product Information

• Purity: 95%