Benzenesulfinic acid sodium salt dihydrate

C₆H₉NaO₄SCAS 25932-11-0200.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₉NaO₄S
Molar mass: 200.18 g/mol
Exact mass: 200.0119 Da
logP: -3.72Crippen estimate
Polar surface area: 103.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

25932-11-0

SMILES

C1=CC=C(C=C1)S(=O)[O-].O.O.[Na+]

InChIKey

MYXJYAIKMQJHIB-UHFFFAOYSA-M

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

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Names and synonyms

1 names

Benzenesulfinic acid, sodium salt, dihydrate

Work with Benzenesulfinic acid sodium salt dihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium benzenesulfinate873-55-2Anhydrous Zinc benzenesulfinate24308-84-7Salt

Similar compounds

Sodium p-chlorobenzenesulfinate14752-66-055 % similar Sodium p-toluenesulfinate824-79-355 % similar Sodium p-fluorobenzenesulfinate824-80-655 % similar Sodium 4-acetamidobenzene-1-sulfinate15898-43-844 % similar Zinc 4-methylbenzenesulfinate24345-02-641 % similar Methyl phenyl sulfoxide1193-82-440 % similar Sodium sulfite heptahydrate10102-15-539 % similar Diphenyl sulfoxide945-51-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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