5-[2-(1,3-benzothiazol-2-yl)-6-(4-sulfophenyl)pyrylium-4-yl]-2-methoxy-benzenesulfonic acid

Systemtic Name: 5-[2-(1,3-benzothiazol-2-yl)-6-(4-sulfophenyl)pyrylium-4-yl]-2-methoxy-benzenesulfonic acid Openeye Name: 5-[2-(1,3-benzothiazol-2-yl)-6-(4-sulfophenyl)pyrylium-4-yl]-2-methoxy-benzenesulfonic acid CAS Name: 5-[2-(1,3-benzothiazol-2-yl)-6-(4-sulfophenyl)-4-pyryliumyl]-2-methoxybenzenesulfonic acid IUPAC Name: 5-[2-(1,3-benzothiazol-2-yl)-6-(4-sulfophenyl)pyrylium-4-yl]-2-methoxybenzenesulfonic acid Traditional Name: 5-[2-(1,3-benzothiazol-2-yl)-6-(4-sulfophenyl)pyrylium-4-yl]-2-methoxy-besylic acid Formula: C25H18NO8S3+ MolecularWeight: 556.60732

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC(=[O+]C(=C2)C3=NC4=CC=CC=C4S3)C5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=[O+]C(=C2)C3=NC4=CC=CC=C4S3)C5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H17NO8S3/c1-33-20-11-8-16(14-24(20)37(30,31)32)17-12-21(15-6-9-18(10-7-15)36(27,28)29)34-22(13-17)25-26-19-4-2-3-5-23(19)35-25/h2-14H,1H3,(H-,27,28,29,30,31,32)/p+1