sodium propane-2-sulfinate

• ChemBase ID: 244452
• Molecular Formular: C3H7NaO2S
• Molecular Mass: 130.14125
• Monoisotopic Mass: 130.00644475
• SMILES: S(=O)([O-])C(C)C.[Na+]
• Canonical SMILES: CC(S(=O)[O-])C.[Na+]
• InChI: InChI=1S/C3H8O2S.Na/c1-3(2)6(4)5;/h3H,1-2H3,(H,4,5);/q;+1/p-1
• InChIKey: NJOHNUOJMKNMLA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium propane-2-sulfinate
• IUPAC Traditional name: sodium propane-2-sulfinate
• Synonyms: sodium propane-2-sulfinate

Database IDs

• MDL Number: MFCD09878099
• PubChem SID: 164300362
• PubChem CID: 23685748

CALCULATED PROPERTIES

• Acid pKa: 2.0
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9608313
• LogD (pH = 7.4): -1.9848845
• Log P: 0.2786
• Molar Refractivity: 23.5887 cm^3
• Polarizability: 10.250625 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.924

Product Information

• Purity: 95%