5-Amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

C₁₄H₁₂N₂O₈S₂CAS 119-72-2400.38 g/mol

Open in Covalent MOL file

Alkene Nitro Primary amine Sulfonic acid

Properties

Molecular formula: C₁₄H₁₂N₂O₈S₂
Molar mass: 400.38 g/mol
Exact mass: 400.0035 Da
logP: 1.84Crippen estimate
Polar surface area: 177.9 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 5

Identifiers

CAS number

119-72-2

SMILES

Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1

InChIKey

GHBWBMDGBCKAQU-UHFFFAOYSA-N

InChI

InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)

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Names and synonyms

5 names

Benzenesulfonic acid, 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]-
2,2′-Stilbenedisulfonic acid, 4-amino-4′-nitro-
4-Amino-4′-nitrostilbene-2,2′-disulfonic acid
4-Nitro-4′-aminostilbene-2,2′-disulfonic acid
ANS

Work with 5-Amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

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

4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-782 % similar 4,4′-Diamino-2,2′-stilbenedisulfonic acid81-11-872 % similar 4-Nitroaniline-2-sulfonic acid96-75-364 % similar 2-[(4-Aminophenyl)amino]-5-nitrobenzenesulfonic acid91-29-262 % similar 2-Methyl-5-nitrobenzenesulfonic acid121-03-957 % similar 2-Chloro-5-nitrobenzenesulfonic acid96-73-157 % similar 2,4-Dinitrobenzenesulfonic acid89-02-156 % similar 2-Amino-4-nitrophenol-6-sulfonic acid96-67-351 % similar

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

Elsewhere

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