P-Toluenesulfinic acid sodium salt tetrahydrate

C₇H₁₅NaO₆SCAS 868858-48-4250.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₅NaO₆S
Molar mass: 250.24 g/mol
Exact mass: 250.0487 Da
logP: -5.06Crippen estimate
Polar surface area: 166.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

868858-48-4

SMILES

CC1=CC=C(C=C1)S(=O)[O-].O.O.O.O.[Na+]

InChIKey

MLPRYQZBDONMGJ-UHFFFAOYSA-M

InChI

InChI=1S/C7H8O2S.Na.4H2O/c1-6-2-4-7(5-3-6)10(8)9;;;;;/h2-5H,1H3,(H,8,9);;4*1H2/q;+1;;;;/p-1

Weigh it out

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Work with P-Toluenesulfinic acid sodium salt tetrahydrate

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 p-toluenesulfinate824-79-3Anhydrous Zinc 4-methylbenzenesulfinate24345-02-6Salt

Similar compounds

Benzenesulfinic acid sodium salt dihydrate25932-11-065 % similar Sodium benzenesulfinate873-55-255 % similar Sodium p-chlorobenzenesulfinate14752-66-055 % similar Sodium p-fluorobenzenesulfinate824-80-655 % similar Sodium 4-acetamidobenzene-1-sulfinate15898-43-848 % similar 1,1′-Sulfinylbis[4-methylbenzene]1774-35-245 % similar 4-Methylbenzene-1-sulfinyl chloride10439-23-341 % similar (S)-4-Methylbezenesulfinamide188447-91-841 % similar

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

Elsewhere

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