1,6-diisothiocyanato-3-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,2-disulfonic acid

Systemtic Name: 1,6-diisothiocyanato-3-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,2-disulfonic acid Openeye Name: 1,6-diisothiocyanato-3-[(E)-styryl]cyclohexa-2,4-diene-1,2-disulfonic acid CAS Name: 1,6-diisothiocyanato-3-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,2-disulfonic acid IUPAC Name: 1,6-diisothiocyanato-3-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,2-disulfonic acid Traditional Name: 1,6-diisothiocyanato-3-[(E)-styryl]cyclohexa-2,4-diene-1,2-disulfonic acid Formula: C16H12N2O6S4 MolecularWeight: 456.53628

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C=CC2=C(C(C(C=C2)N=C=S)(N=C=S)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)/C=C/C2=C(C(C(C=C2)N=C=S)(N=C=S)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H12N2O6S4/c19-27(20,21)15-13(7-6-12-4-2-1-3-5-12)8-9-14(17-10-25)16(15,18-11-26)28(22,23)24/h1-9,14H,(H,19,20,21)(H,22,23,24)/b7-6+