4-methylbenzenesulfonic acid; (5E)-5-(7-oxidanylchromen-2-ylidene)pyrimidin-1-ium-2,4-dione

Systemtic Name: 4-methylbenzenesulfonic acid; (5E)-5-(7-oxidanylchromen-2-ylidene)pyrimidin-1-ium-2,4-dione Openeye Name: (5E)-5-(7-hydroxychromen-2-ylidene)pyrimidin-1-ium-2,4-dione; 4-methylbenzenesulfonic acid CAS Name: (5E)-5-(7-hydroxy-1-benzopyran-2-ylidene)pyrimidin-1-ium-2,4-dione; 4-methylbenzenesulfonic acid IUPAC Name: (5E)-5-(7-hydroxychromen-2-ylidene)pyrimidin-1-ium-2,4-dione; 4-methylbenzenesulfonic acid Traditional Name: (5E)-5-(7-hydroxychromen-2-ylidene)pyrimidin-1-ium-2,4-quinone; tosylic acid Formula: C20H17N2O7S+ MolecularWeight: 429.42318

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC2=C1C=CC(=C3C=[NH+]C(=O)NC3=O)O2)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC2=C1C=C/C(=C\3/C=[NH+]C(=O)NC3=O)/O2)O

InChI

InChI=1S/C13H8N2O4.C7H8O3S/c16-8-3-1-7-2-4-10(19-11(7)5-8)9-6-14-13(18)15-12(9)17;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,16H,(H,15,17,18);2-5H,1H3,(H,8,9,10)/p+1/b10-9+;