sodium 1-(1,1-dioxo-1λ6-thiolan-3-yl)piperidine-4-carboxylate

• ChemBase ID: 122578
• Molecular Formular: C10H16NNaO4S
• Molecular Mass: 269.29311
• Monoisotopic Mass: 269.06977328
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)[O-])CC2)CC1.[Na+]
• Canonical SMILES: [O-]C(=O)C1CCN(CC1)C1CCS(=O)(=O)C1.[Na+]
• InChI: InChI=1S/C10H17NO4S.Na/c12-10(13)8-1-4-11(5-2-8)9-3-6-16(14,15)7-9;/h8-9H,1-7H2,(H,12,13);/q;+1/p-1
• InChIKey: RGXNTPGVWWDZQJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxylate
• IUPAC Traditional name: sodium 1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxylate
• Synonyms: sodium 1-(1,1-dioxidotetrahydrothiophen-3-yl)piperidine-4-carboxylate

Database IDs

• PubChem SID: 162216931
• PubChem CID: 23697606

CALCULATED PROPERTIES

• Acid pKa: 3.4730997
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.6548288
• LogD (pH = 7.4): -3.8791392
• Log P: -3.6591544
• Molar Refractivity: 69.7581 cm^3
• Polarizability: 23.88937 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+