2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid

Systemtic Name: 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid Openeye Name: 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)vinyl]-1,3-benzoxazole-4,6-disulfonic acid CAS Name: 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid IUPAC Name: 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid Traditional Name: 2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)vinyl]-1,3-benzoxazole-4,6-disulfonic acid Formula: C17H12N2O8S2 MolecularWeight: 436.41578

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(O2)C=CC3=NC4=C(C=C(C=C4O3)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(O2)/C=C/C3=NC4=C(C=C(C=C4O3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C17H12N2O8S2/c1-9-2-3-11-12(6-9)26-15(18-11)4-5-16-19-17-13(27-16)7-10(28(20,21)22)8-14(17)29(23,24)25/h2-8H,1H3,(H,20,21,22)(H,23,24,25)/b5-4+