4-methylbenzenesulfonate; 2-pyridin-1-ium-1-ylnaphthalene-1,4-diol

Systemtic Name: 4-methylbenzenesulfonate; 2-pyridin-1-ium-1-ylnaphthalene-1,4-diol Openeye Name: 4-methylbenzenesulfonate; 2-pyridin-1-ium-1-ylnaphthalene-1,4-diol CAS Name: 4-methylbenzenesulfonate; 2-(1-pyridin-1-iumyl)naphthalene-1,4-diol IUPAC Name: 4-methylbenzenesulfonate; 2-pyridin-1-ium-1-ylnaphthalene-1,4-diol Traditional Name: 2-pyridin-1-ium-1-ylnaphthalene-1,4-diol tosylate Formula: C22H19NO5S MolecularWeight: 409.45496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[N+](C=C1)C2=C(C3=CC=CC=C3C(=C2)O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[N+](C=C1)C2=C(C3=CC=CC=C3C(=C2)O)O

InChI

InChI=1S/C15H11NO2.C7H8O3S/c17-14-10-13(16-8-4-1-5-9-16)15(18)12-7-3-2-6-11(12)14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H-,17,18);2-5H,1H3,(H,8,9,10)