sodium 2-methyl-2-(prop-2-enamido)propane-1-sulfonate

• ChemBase ID: 142585
• Molecular Formular: C7H12NNaO4S
• Molecular Mass: 229.22925
• Monoisotopic Mass: 229.03847315
• SMILES: CC(C)(CS(=O)(=O)[O-])NC(=O)C=C.[Na+]
• Canonical SMILES: C=CC(=O)NC(CS(=O)(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1
• InChIKey: FWFUWXVFYKCSQA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methyl-2-(prop-2-enamido)propane-1-sulfonate
• IUPAC Traditional name: sodium 2-methyl-2-(prop-2-enamido)propane-1-sulfonate
• Synonyms: 2-Acrylamido-2-methyl-1-propanesulfonic acid sodium salt solution; 2-丙烯酰胺基-2-甲基丙磺酸 钠盐 溶液

Database IDs

• CAS Number: 5165-97-9
• MDL Number: MFCD00156481
• PubChem SID: 162236812; 24884125
• PubChem CID: 23665719

CALCULATED PROPERTIES

• Acid pKa: -0.8647985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7092817
• LogD (pH = 7.4): -2.7092757
• Log P: -2.8012035
• Molar Refractivity: 46.6319 cm^3
• Polarizability: 19.22088 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.2055 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4220(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Concentration: 50 wt. % in H2O
• Linear Formula: H2C=CHCONHC(CH3)2CH2SO3Na

DETAILS

Sigma Aldrich - 655821

Packaging
1 L in poly bottle
250 mL in poly bottle