4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate

Systemtic Name: 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate Openeye Name: 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate CAS Name: 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)-2-butanesulfonate IUPAC Name: 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate Traditional Name: 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate Formula: C13H17NO3S2 MolecularWeight: 299.40898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=[N+]2CCC(C)S(=O)(=O)[O-])C

Isomeric SMILES

CC1=CC2=C(C=C1)SC(=[N+]2CCC(C)S(=O)(=O)[O-])C

InChI

InChI=1S/C13H17NO3S2/c1-9-4-5-13-12(8-9)14(11(3)18-13)7-6-10(2)19(15,16)17/h4-5,8,10H,6-7H2,1-3H3