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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=[N+](C2=CC=CC=C2S1)CC[C@H](C)S(=O)(=O)[O-]

InChI

InChI=1S/C12H15NO3S2/c1-9(18(14,15)16)7-8-13-10(2)17-12-6-4-3-5-11(12)13/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1