1,3-diethyl 2-ethanesulfonamidopropanedioate

• ChemBase ID: 274588
• Molecular Formular: C9H17NO6S
• Molecular Mass: 267.29938
• Monoisotopic Mass: 267.07765827
• SMILES: S(=O)(=O)(NC(C(=O)OCC)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NS(=O)(=O)CC
• InChI: InChI=1S/C9H17NO6S/c1-4-15-8(11)7(9(12)16-5-2)10-17(13,14)6-3/h7,10H,4-6H2,1-3H3
• InChIKey: ULRMUISWPAZOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12094354
• PubChem SID: 164330498
• PubChem CID: 43624422

CALCULATED PROPERTIES

• Acid pKa: 5.875631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0046889223
• LogD (pH = 7.4): -1.0671853
• Log P: -0.3248709
• Molar Refractivity: 58.9361 cm^3
• Polarizability: 24.374678 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 0.609

Product Information

• Purity: 95%