5-methyl-2-[(5-methyl-6-sulfo-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole-6-sulfonic acid

Systemtic Name: 5-methyl-2-[(5-methyl-6-sulfo-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole-6-sulfonic acid Openeye Name: 5-methyl-2-[(5-methyl-6-sulfo-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole-6-sulfonic acid CAS Name: 5-methyl-2-[(5-methyl-6-sulfo-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole-6-sulfonic acid IUPAC Name: 5-methyl-2-[(5-methyl-6-sulfo-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole-6-sulfonic acid Traditional Name: 5-methyl-2-[(5-methyl-6-sulfo-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole-6-sulfonic acid Formula: C17H14N2O8S2 MolecularWeight: 438.43166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1S(=O)(=O)O)OC(=N2)CC3=NC4=C(O3)C=C(C(=C4)C)S(=O)(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1S(=O)(=O)O)OC(=N2)CC3=NC4=C(O3)C=C(C(=C4)C)S(=O)(=O)O

InChI

InChI=1S/C17H14N2O8S2/c1-8-3-10-12(5-14(8)28(20,21)22)26-16(18-10)7-17-19-11-4-9(2)15(29(23,24)25)6-13(11)27-17/h3-6H,7H2,1-2H3,(H,20,21,22)(H,23,24,25)