sodium 3,4-dichlorobenzene-1-sulfinate dihydrate

• ChemBase ID: 86568
• Molecular Formular: C6H7Cl2NaO4S
• Molecular Mass: 269.07815
• Monoisotopic Mass: 267.93397935
• SMILES: S(=O)(c1cc(c(cc1)Cl)Cl)[O-].[Na+].O.O
• Canonical SMILES: [O-]S(=O)c1ccc(c(c1)Cl)Cl.O.O.[Na+]
• InChI: InChI=1S/C6H4Cl2O2S.Na.2H2O/c7-5-2-1-4(11(9)10)3-6(5)8;;;/h1-3H,(H,9,10);;2*1H2/q;+1;;/p-1
• InChIKey: MOWIWKHQCVAECK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,4-dichlorobenzene-1-sulfinate dihydrate
• IUPAC Traditional name: sodium 3,4-dichlorobenzenesulfinate dihydrate
• Synonyms: sodium 3,4-dichlorobenzene-1-sulphinate dihydrate

Database IDs

• CAS Number: 175334-71-1
• MDL Number: MFCD00210146
• PubChem SID: 162073684
• PubChem CID: 44119088

CALCULATED PROPERTIES

• Acid pKa: 1.2093897
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22670192
• LogD (pH = 7.4): -0.2318728
• Log P: 2.1444597
• Molar Refractivity: 45.692 cm^3
• Polarizability: 18.175316 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true