sodium 3-chloro-2-hydroxypropane-1-sulfonate hydrate

• ChemBase ID: 145321
• Molecular Formular: C3H8ClNaO5S
• Molecular Mass: 214.60039
• Monoisotopic Mass: 213.96786632
• SMILES: C(C(CCl)O)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: ClCC(CS(=O)(=O)[O-])O.O.[Na+]
• InChI: InChI=1S/C3H7ClO4S.Na.H2O/c4-1-3(5)2-9(6,7)8;;/h3,5H,1-2H2,(H,6,7,8);;1H2/q;+1;/p-1
• InChIKey: ZPFGAXXLEFTBEU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-chloro-2-hydroxypropane-1-sulfonate hydrate
• IUPAC Traditional name: sodium 3-chloro-2-hydroxypropane-1-sulfonate hydrate
• Synonyms: 3-Chloro-2-hydroxy-1-propanesulfonic acid sodium salt hydrate; 3-氯-2-羟基-1-丙烷磺酸 钠盐 水合物

Database IDs

• CAS Number: 143218-48-8
• EC Number: 204-807-0
• MDL Number: MFCD00149699
• PubChem SID: 24859502; 162239527
• PubChem CID: 23665651

CALCULATED PROPERTIES

• Acid pKa: -1.704005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1504219
• LogD (pH = 7.4): -3.1504283
• Log P: -2.4028113
• Molar Refractivity: 30.8394 cm^3
• Polarizability: 13.558785 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%
• Linear Formula: ClCH2CH(OH)CH2SO3Na · xH2O

DETAILS

Sigma Aldrich - 325333

Packaging
500 g in glass bottle