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

• ChemBase ID: 302373
• Molecular Formular: C3H6ClNaO4S
• Molecular Mass: 196.58511
• Monoisotopic Mass: 195.95730163
• SMILES: C(C(CCl)O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: ClCC(CS(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1/p-1
• InChIKey: TZLNJNUWVOGZJU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-chloro-2-hydroxypropane-1-sulfonate
• IUPAC Traditional name: sodium 3-chloro-2-hydroxypropane-1-sulfonate
• Synonyms: 3-Chloro-2-hydroxypropanesulfonic acid sodium salt hemihydrate; Sodium 3-chloro-2-hydroxypropanesulfonate hemihydrate; 3-氯-2-羟基丙烷磺酸钠半水合物

Database IDs

• CAS Number: 143218-48-8
• EC Number: 204-807-0
• MDL Number: MFCD00149699
• Beilstein Number: 4164376

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: ca 256°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%