(3,3-dimethyl-2-nitro-7-oxidanylidene-pyrano[2,3-c]xanthen-6-yl) 4-methylbenzenesulfonate

Systemtic Name: (3,3-dimethyl-2-nitro-7-oxidanylidene-pyrano[2,3-c]xanthen-6-yl) 4-methylbenzenesulfonate Openeye Name: (3,3-dimethyl-2-nitro-7-oxo-pyrano[2,3-c]xanthen-6-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (3,3-dimethyl-2-nitro-7-oxo-6-pyrano[2,3-c]xanthenyl) ester IUPAC Name: (3,3-dimethyl-2-nitro-7-oxopyrano[2,3-c]xanthen-6-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (7-keto-3,3-dimethyl-2-nitro-pyrano[2,3-c]xanthen-6-yl) ester Formula: C25H19NO8S MolecularWeight: 493.48526

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C3C(=C4C=C(C(OC4=C2)(C)C)[N+](=O)[O-])OC5=CC=CC=C5C3=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C3C(=C4C=C(C(OC4=C2)(C)C)[N+](=O)[O-])OC5=CC=CC=C5C3=O

InChI

InChI=1S/C25H19NO8S/c1-14-8-10-15(11-9-14)35(30,31)34-20-13-19-17(12-21(26(28)29)25(2,3)33-19)24-22(20)23(27)16-6-4-5-7-18(16)32-24/h4-13H,1-3H3