sodium 1,1-dioxo-1λ6-thiolan-3-yl sulfate

• ChemBase ID: 113440
• Molecular Formular: C4H7NaO6S2
• Molecular Mass: 238.21455
• Monoisotopic Mass: 237.95817423
• SMILES: S1(=O)(=O)CC(OS(=O)(=O)[O-])CC1.[Na+]
• Canonical SMILES: O=S1(=O)CCC(C1)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C4H8O6S2.Na/c5-11(6)2-1-4(3-11)10-12(7,8)9;/h4H,1-3H2,(H,7,8,9);/q;+1/p-1
• InChIKey: KTTUGWFUGPJLDW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,1-dioxo-1λ^6-thiolan-3-yl sulfate
• IUPAC Traditional name: sodium 1,1-dioxo-1λ^6-thiolan-3-yl sulfate
• Synonyms: Sodium 1,1-dioxidotetrahydro-3-thienyl sulfate

Database IDs

• MDL Number: MFCD03037873
• PubChem SID: 162098803
• PubChem CID: 23680545

CALCULATED PROPERTIES

• Acid pKa: -2.311047
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.059905
• LogD (pH = 7.4): -4.0599065
• Log P: -1.6835077
• Molar Refractivity: 37.6824 cm^3
• Polarizability: 17.154058 Å^3
• Polar Surface Area: 100.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.173

Product Information

• Purity: 95+%
• Salt Data: Na+