1-phenylethanol; (5-sulfooxy-1,3,4-thiadiazol-2-yl) hydrogen sulfate

Systemtic Name: 1-phenylethanol; (5-sulfooxy-1,3,4-thiadiazol-2-yl) hydrogen sulfate Openeye Name: 1-phenylethanol; (5-sulfooxy-1,3,4-thiadiazol-2-yl) hydrogen sulfate CAS Name: 1-phenylethanol; sulfuric acid (5-sulfooxy-1,3,4-thiadiazol-2-yl) ester IUPAC Name: 1-phenylethanol; (5-sulfooxy-1,3,4-thiadiazol-2-yl) hydrogen sulfate Traditional Name: 1-phenylethanol; sulfuric acid (5-sulfoxy-1,3,4-thiadiazol-2-yl) ester Formula: C10H12N2O9S3 MolecularWeight: 400.40528

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)O.C1(=NN=C(S1)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

CC(C1=CC=CC=C1)O.C1(=NN=C(S1)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C8H10O.C2H2N2O8S3/c1-7(9)8-5-3-2-4-6-8;5-14(6,7)11-1-3-4-2(13-1)12-15(8,9)10/h2-7,9H,1H3;(H,5,6,7)(H,8,9,10)