sodium benzenesulfinate dihydrate

• ChemBase ID: 296057
• Molecular Formular: C6H9NaO4S
• Molecular Mass: 200.18803
• Monoisotopic Mass: 200.01192405
• SMILES: c1ccc(cc1)S(=O)[O-].O.O.[Na+]
• Canonical SMILES: [O-]S(=O)c1ccccc1.O.O.[Na+]
• InChI: InChI=1S/C6H6O2S.Na.2H2O/c7-9(8)6-4-2-1-3-5-6;;;/h1-5H,(H,7,8);;2*1H2/q;+1;;/p-1
• InChIKey: MYXJYAIKMQJHIB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium benzenesulfinate dihydrate
• IUPAC Traditional name: sodium benzenesulfinate dihydrate
• Synonyms: Sodium benzenesulfinate dihydrate; Benzenesulfinic acid sodium salt dihydrate; 苯亚磺酸钠二水化合物

Database IDs

• CAS Number: 25932-11-0
• EC Number: 212-842-8
• MDL Number: MFCD00149638
• PubChem SID: 180681588
• PubChem CID: 23681562

CALCULATED PROPERTIES

• Acid pKa: 1.3594614
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.432648
• LogD (pH = 7.4): -1.4399347
• Log P: 0.9363703
• Molar Refractivity: 36.0824 cm^3
• Polarizability: 14.278917 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >310°C

Safety Information

• RTECS: DA9135000
• TSCA Listed: 是

Product Information

• Purity: 97%