[4-(4-chloranylphenoxy)-2,2-dimethyl-3-oxidanylidene-4-(1,2,4-triazol-1-yl)butyl] ethanoate; naphthalene-1,5-disulfonic acid

Systemtic Name: [4-(4-chloranylphenoxy)-2,2-dimethyl-3-oxidanylidene-4-(1,2,4-triazol-1-yl)butyl] ethanoate; naphthalene-1,5-disulfonic acid Openeye Name: [4-(4-chlorophenoxy)-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] acetate; naphthalene-1,5-disulfonic acid CAS Name: acetic acid [4-(4-chlorophenoxy)-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] ester; naphthalene-1,5-disulfonic acid IUPAC Name: [4-(4-chlorophenoxy)-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] acetate; naphthalene-1,5-disulfonic acid Traditional Name: acetic acid [4-(4-chlorophenoxy)-3-keto-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butyl] ester; naphthalene-1,5-disulfonic acid Formula: C26H26ClN3O10S2 MolecularWeight: 640.08174

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

Isomeric SMILES

CC(=O)OCC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C16H18ClN3O4.C10H8O6S2/c1-11(21)23-8-16(2,3)14(22)15(20-10-18-9-19-20)24-13-6-4-12(17)5-7-13;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h4-7,9-10,15H,8H2,1-3H3;1-6H,(H,11,12,13)(H,14,15,16)