1,3-diethyl 2-(propane-1-sulfonamido)propanedioate

• ChemBase ID: 274063
• Molecular Formular: C10H19NO6S
• Molecular Mass: 281.32596
• Monoisotopic Mass: 281.09330833
• SMILES: S(=O)(=O)(NC(C(=O)OCC)C(=O)OCC)CCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NS(=O)(=O)CCC
• InChI: InChI=1S/C10H19NO6S/c1-4-7-18(14,15)11-8(9(12)16-5-2)10(13)17-6-3/h8,11H,4-7H2,1-3H3
• InChIKey: KQEABMSGWGDBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(propane-1-sulfonamido)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(propane-1-sulfonamido)propanedioate
• Synonyms: 1,3-diethyl 2-(propane-1-sulfonamido)propanedioate

Database IDs

• MDL Number: MFCD12094353
• PubChem SID: 164329973
• PubChem CID: 43624420

CALCULATED PROPERTIES

• Acid pKa: 5.834242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50719506
• LogD (pH = 7.4): -0.51375943
• Log P: 0.19765148
• Molar Refractivity: 63.4601 cm^3
• Polarizability: 26.18854 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%