chempirical

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

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+]
InChIKey
PTNIXKUMMLOEEW-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N2O7S3.2Na/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Similar compounds

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

Elsewhere

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