1-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid

Systemtic Name: 1-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid Openeye Name: 1-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid CAS Name: 1-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-butanesulfonic acid IUPAC Name: 1-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid Traditional Name: 1-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid Formula: C12H16NO3S2+ MolecularWeight: 286.39034

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Descriptors Computed from Structure

Canonical SMILES:

CCCC([N+]1=C(SC2=CC=CC=C21)C)S(=O)(=O)O

Isomeric SMILES

CCCC([N+]1=C(SC2=CC=CC=C21)C)S(=O)(=O)O

InChI

InChI=1S/C12H15NO3S2/c1-3-6-12(18(14,15)16)13-9(2)17-11-8-5-4-7-10(11)13/h4-5,7-8,12H,3,6H2,1-2H3/p+1