[1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)butan-2-yl] hydrogen sulfate

Systemtic Name: [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)butan-2-yl] hydrogen sulfate Openeye Name: 1-[(4-isothiocyanatophenoxy)-(4-isothiocyanatophenyl)methyl]propyl hydrogen sulfate CAS Name: sulfuric acid [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)butan-2-yl] ester IUPAC Name: [1-(4-isothiocyanatophenoxy)-1-(4-isothiocyanatophenyl)butan-2-yl] hydrogen sulfate Traditional Name: sulfuric acid 1-[(4-isothiocyanatophenoxy)-(4-isothiocyanatophenyl)methyl]propyl ester Formula: C18H16N2O5S3 MolecularWeight: 436.52504

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(C1=CC=C(C=C1)N=C=S)OC2=CC=C(C=C2)N=C=S)OS(=O)(=O)O

Isomeric SMILES

CCC(C(C1=CC=C(C=C1)N=C=S)OC2=CC=C(C=C2)N=C=S)OS(=O)(=O)O

InChI

InChI=1S/C18H16N2O5S3/c1-2-17(25-28(21,22)23)18(13-3-5-14(6-4-13)19-11-26)24-16-9-7-15(8-10-16)20-12-27/h3-10,17-18H,2H2,1H3,(H,21,22,23)