sodium 2-(dimethylamino)-1-hydroxyethane-1-sulfonate

• ChemBase ID: 293218
• Molecular Formular: C4H10NNaO4S
• Molecular Mass: 191.18127
• Monoisotopic Mass: 191.02282309
• SMILES: OC(S(=O)(=O)[O-])CN(C)C.[Na+]
• Canonical SMILES: OC(S(=O)(=O)[O-])CN(C)C.[Na+]
• InChI: InChI=1S/C4H11NO4S.Na/c1-5(2)3-4(6)10(7,8)9;/h4,6H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1
• InChIKey: IXCOLRNWVTZDBE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(dimethylamino)-1-hydroxyethane-1-sulfonate
• IUPAC Traditional name: sodium 2-(dimethylamino)-1-hydroxyethanesulfonate
• Synonyms: Sodium 2-(dimethylamino)-1-hydroxyethanesulfonate

Database IDs

• PubChem SID: 180678749
• PubChem CID: 71607346

CALCULATED PROPERTIES

• Acid pKa: -1.7844843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5581312
• LogD (pH = 7.4): -2.6890705
• Log P: -2.5560853
• Molar Refractivity: 34.9236 cm^3
• Polarizability: 14.924842 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%