sodium hydrate propane-2-sulfonate

• ChemBase ID: 138189
• Molecular Formular: C3H9NaO4S
• Molecular Mass: 164.15593
• Monoisotopic Mass: 164.01192405
• SMILES: CC(C)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: CC(S(=O)(=O)[O-])C.O.[Na+]
• InChI: InChI=1S/C3H8O3S.Na.H2O/c1-3(2)7(4,5)6;;/h3H,1-2H3,(H,4,5,6);;1H2/q;+1;/p-1
• InChIKey: GZPDXHNILFWYEV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrate propane-2-sulfonate
• IUPAC Traditional name: sodium 2-propanesulfonate hydrate
• Synonyms: 2-Propanesulfonic acid sodium salt monohydrate; Sodium 2-propanesulfonate monohydrate; 2-丙烷磺酸 钠盐 一水合物; 2-丙烷磺酸钠 一水合物

Database IDs

• CAS Number: 304851-99-8
• EC Number: 226-434-2
• MDL Number: MFCD00150629
• Beilstein Number: 3714778
• PubChem SID: 24887902; 24864684; 24866326; 162232447
• PubChem CID: 23676759

CALCULATED PROPERTIES

• Acid pKa: -1.0721889
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2589834
• LogD (pH = 7.4): -2.2590106
• Log P: 0.117387846
• Molar Refractivity: 24.8248 cm^3
• Polarizability: 10.888813 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 220 nm Amax: 0.06; λ: 230 nm Amax: 0.04; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (T)
• Grade: for ion pair chromatography; Ion-Pair reagent
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• λ: 10 % in H2O
• Linear Formula: (CH3)2CHSO3Na · H2O

DETAILS

Sigma Aldrich - 420301

Packaging
1 g in glass bottle

Sigma Aldrich - 81808

Packaging
10 g in glass bottle