Disodium 4-acetamido-4′-isothiocyanatostilbene-2,2′-disulfonate

C17H12N2Na2O7S3CAS 51023-76-8498.45 g/mol

Open in Covalent MOL file
OHNNSSO−OOSO−OONa+Na+
AlkeneIsothiocyanateSulfonic acid

Properties

Molecular formula
C17H12N2Na2O7S3
Molar mass
498.45 g/mol
Exact mass
497.9602 Da
logP
2.93Crippen estimate
Polar surface area
153.7 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6

Hazards

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

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Identifiers

CAS number
51023-76-8
SMILES
CC(=O)Nc1ccc(C=Cc2ccc(N=C=S)cc2S([O-])(=O)=O)c(S([O-])(=O)=O)c1.[Na+].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

3 names
  • Benzenesulfonic acid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt (1:2)
  • Benzenesulfonic acid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, disodium salt
  • SITS

Work with Disodium 4-acetamido-4′-isothiocyanatostilbene-2,2′-disulfonate

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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