[4,5-diethanoyl-2-isothiocyanato-2,4,5-tris(oxidanyl)-6-(1-oxidanyl-2-oxidanylidene-propyl)oxan-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [4,5-diethanoyl-2-isothiocyanato-2,4,5-tris(oxidanyl)-6-(1-oxidanyl-2-oxidanylidene-propyl)oxan-3-yl] 4-methylbenzenesulfonate Openeye Name: [4,5-diacetyl-2,4,5-trihydroxy-6-(1-hydroxy-2-oxo-propyl)-2-isothiocyanato-tetrahydropyran-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4,5-diacetyl-2,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)-2-isothiocyanato-3-oxanyl] ester IUPAC Name: [4,5-diacetyl-2,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)-2-isothiocyanatooxan-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4,5-diacetyl-2,4,5-trihydroxy-6-(1-hydroxy-2-keto-propyl)-2-isothiocyanato-tetrahydropyran-3-yl] ester Formula: C20H23NO11S2 MolecularWeight: 517.52672

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(C(OC2(N=C=S)O)C(C(=O)C)O)(C(=O)C)O)(C(=O)C)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(C(OC2(N=C=S)O)C(C(=O)C)O)(C(=O)C)O)(C(=O)C)O

InChI

InChI=1S/C20H23NO11S2/c1-10-5-7-14(8-6-10)34(29,30)32-17-19(27,13(4)24)18(26,12(3)23)16(15(25)11(2)22)31-20(17,28)21-9-33/h5-8,15-17,25-28H,1-4H3