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

Systemtic Name: 4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate Openeye Name: 4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate CAS Name: 4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-butanesulfonate IUPAC Name: 4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate Traditional Name: 4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate Formula: C12H15NO3S2 MolecularWeight: 285.3824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=CC=CC=C2S1)CCCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=CC=CC=C2S1)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C12H15NO3S2/c1-10-13(8-4-5-9-18(14,15)16)11-6-2-3-7-12(11)17-10/h2-3,6-7H,4-5,8-9H2,1H3