sodium 2-hydroxy-3-(prop-2-yn-1-yloxy)propane-1-sulfonate

• ChemBase ID: 101869
• Molecular Formular: C6H9NaO5S
• Molecular Mass: 216.18743
• Monoisotopic Mass: 216.00683867
• SMILES: S(=O)(=O)(CC(O)COCC#C)[O-].[Na+]
• Canonical SMILES: C#CCOCC(CS(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C6H10O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h1,6-7H,3-5H2,(H,8,9,10);/q;+1/p-1
• InChIKey: SOTHXFJEPUYROC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-3-(prop-2-yn-1-yloxy)propane-1-sulfonate
• IUPAC Traditional name: sodium 2-hydroxy-3-(prop-2-yn-1-yloxy)propane-1-sulfonate
• Synonyms: sodium 2-hydroxy-3-(prop-2-ynyloxy)propane-1-sulfonate hydrate

Database IDs

• CAS Number: 272769-92-3
• MDL Number: MFCD00151438
• PubChem SID: 162088173
• PubChem CID: 3738963

CALCULATED PROPERTIES

• Acid pKa: -1.2232324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6337912
• LogD (pH = 7.4): -3.6338105
• Log P: -1.2574117
• Molar Refractivity: 40.1198 cm^3
• Polarizability: 16.724852 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%