sodium 3-sulfanylpropane-1-sulfonate

• ChemBase ID: 149960
• Molecular Formular: C3H7NaO3S2
• Molecular Mass: 178.20565
• Monoisotopic Mass: 177.97343037
• SMILES: C(CS)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: SCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);/q;+1/p-1
• InChIKey: FRTIVUOKBXDGPD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-sulfanylpropane-1-sulfonate
• IUPAC Traditional name: sodium 3-sulfanylpropane-1-sulfonate
• Synonyms: MPS; 3-Mercapto-1-propanesulfonic acid sodium salt; Sodium 3-mercapto-1-propanesulfonate; 3-巯基-1-丙烷磺酸 钠盐; 3-巯基-1-丙磺酸钠

Database IDs

• CAS Number: 17636-10-1
• EC Number: 241-620-3
• MDL Number: MFCD00043148
• Beilstein Number: 5362242
• PubChem SID: 24882879; 162244122; 24855149
• PubChem CID: 23672317

CALCULATED PROPERTIES

• Acid pKa: -0.9742382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5633297
• LogD (pH = 7.4): -2.5639994
• Log P: -0.18695723
• Molar Refractivity: 32.7199 cm^3
• Polarizability: 13.939556 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~220 °C (dec.)(lit.)
• Flash Point: 159.8 °F; 71 °C

Safety Information

• RTECS: TZ6655600
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~80% (RT); 90%
• Grade: technical; technical grade
• Linear Formula: HSCH2CH2CH2SO3Na

DETAILS

Sigma Aldrich - 251682

Packaging
25, 100 g in poly bottle