5-nitro-2-[2-(4-nitro-2-sulfo-phenyl)ethynyl]benzenesulfonic acid dihydrate

Systemtic Name: 5-nitro-2-[2-(4-nitro-2-sulfo-phenyl)ethynyl]benzenesulfonic acid dihydrate Openeye Name: 5-nitro-2-[2-(4-nitro-2-sulfo-phenyl)ethynyl]benzenesulfonic acid dihydrate CAS Name: 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethynyl]benzenesulfonic acid dihydrate IUPAC Name: 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethynyl]benzenesulfonic acid dihydrate Traditional Name: 5-nitro-2-[2-(4-nitro-2-sulfo-phenyl)ethynyl]besylic acid dihydrate Formula: C14H12N2O12S2 MolecularWeight: 464.38128

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C#CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O.O.O

Isomeric SMILES

C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C#CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O.O.O

InChI

InChI=1S/C14H8N2O10S2.2H2O/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h3-8H,(H,21,22,23)(H,24,25,26);2*1H2