5-[1-(4-chloranylphenoxy)-3-(4-ethyl-1,3-dioxolan-2-yl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-yl]oxysulfonylnaphthalene-1-sulfonic acid

Systemtic Name: 5-[1-(4-chloranylphenoxy)-3-(4-ethyl-1,3-dioxolan-2-yl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-yl]oxysulfonylnaphthalene-1-sulfonic acid Openeye Name: 5-[1-[(4-chlorophenoxy)methyl]-2-(4-ethyl-1,3-dioxolan-2-yl)-2-methyl-1-(1,2,4-triazol-1-ylmethyl)propoxy]sulfonylnaphthalene-1-sulfonic acid CAS Name: 5-[1-(4-chlorophenoxy)-3-(4-ethyl-1,3-dioxolan-2-yl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-yl]oxysulfonyl-1-naphthalenesulfonic acid IUPAC Name: 5-[1-(4-chlorophenoxy)-3-(4-ethyl-1,3-dioxolan-2-yl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-yl]oxysulfonylnaphthalene-1-sulfonic acid Traditional Name: 5-[1-[(4-chlorophenoxy)methyl]-2-(4-ethyl-1,3-dioxolan-2-yl)-2-methyl-1-(1,2,4-triazol-1-ylmethyl)propoxy]sulfonylnaphthalene-1-sulfonic acid Formula: C29H32ClN3O9S2 MolecularWeight: 666.16208

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Descriptors Computed from Structure

Canonical SMILES:

CCC1COC(O1)C(C)(C)C(CN2C=NC=N2)(COC3=CC=C(C=C3)Cl)OS(=O)(=O)C4=CC=CC5=C4C=CC=C5S(=O)(=O)O

Isomeric SMILES

CCC1COC(O1)C(C)(C)C(CN2C=NC=N2)(COC3=CC=C(C=C3)Cl)OS(=O)(=O)C4=CC=CC5=C4C=CC=C5S(=O)(=O)O

InChI

InChI=1S/C29H32ClN3O9S2/c1-4-21-15-39-27(41-21)28(2,3)29(16-33-19-31-18-32-33,17-40-22-13-11-20(30)12-14-22)42-44(37,38)26-10-6-7-23-24(26)8-5-9-25(23)43(34,35)36/h5-14,18-19,21,27H,4,15-17H2,1-3H3,(H,34,35,36)