4-methylbenzenesulfonate; (Z)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol

Systemtic Name: 4-methylbenzenesulfonate; (Z)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol Openeye Name: 4-methylbenzenesulfonate; (Z)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol CAS Name: 4-methylbenzenesulfonate; (Z)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-propen-2-ol IUPAC Name: 4-methylbenzenesulfonate; (Z)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol Traditional Name: (Z)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol tosylate Formula: C18H19NO4S2 MolecularWeight: 377.47776

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=CC1=[N+](C2=CC=CC=C2S1)C)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C/C(=C/C1=[N+](C2=CC=CC=C2S1)C)/O

InChI

InChI=1S/C11H11NOS.C7H8O3S/c1-8(13)7-11-12(2)9-5-3-4-6-10(9)14-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7H,1-2H3;2-5H,1H3,(H,8,9,10)