sodium 1-hydroxy-3-iodopropane-1-sulfonate

• ChemBase ID: 111170
• Molecular Formular: C3H6INaO4S
• Molecular Mass: 288.03658
• Monoisotopic Mass: 287.89292195
• SMILES: [Na+].OC(CCI)S(=O)(=O)[O-]
• Canonical SMILES: ICCC(S(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C3H7IO4S.Na/c4-2-1-3(5)9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1/p-1
• InChIKey: OHRDAFYRDKDZCO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-hydroxy-3-iodopropane-1-sulfonate
• IUPAC Traditional name: potassium 1-hydroxy-3-iodopropane-1-sulfonate
• Synonyms: SODIUM IODOPROPANOLSULFONATE

Database IDs

• PubChem SID: 162106488
• PubChem CID: 44135709

CALCULATED PROPERTIES

• Acid pKa: -1.5563451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9227479
• LogD (pH = 7.4): -1.9227592
• Log P: 0.45364192
• Molar Refractivity: 38.9318 cm^3
• Polarizability: 17.015991 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true