3-(5-fluoranyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid; 4-methylbenzenesulfonate

Systemtic Name: 3-(5-fluoranyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid; 4-methylbenzenesulfonate Openeye Name: 3-(5-fluoro-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid; 4-methylbenzenesulfonate CAS Name: 3-(5-fluoro-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonic acid; 4-methylbenzenesulfonate IUPAC Name: 3-(5-fluoro-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid; 4-methylbenzenesulfonate Traditional Name: 3-(5-fluoro-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid tosylate Formula: C17H18FNO6S3 MolecularWeight: 447.521323

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC2=C(C=C1F)[N+](=CS2)CCCS(=O)(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC2=C(C=C1F)[N+](=CS2)CCCS(=O)(=O)O

InChI

InChI=1S/C10H10FNO3S2.C7H8O3S/c11-8-2-3-10-9(6-8)12(7-16-10)4-1-5-17(13,14)15;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-7H,1,4-5H2;2-5H,1H3,(H,8,9,10)