(2S)-4-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonic acid

Systemtic Name: (2S)-4-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonic acid Openeye Name: (2S)-4-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonic acid CAS Name: (2S)-4-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)-2-butanesulfonic acid IUPAC Name: (2S)-4-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonic acid Traditional Name: (2S)-4-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonic acid Formula: C13H18NO4S2+ MolecularWeight: 316.41632

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCC(C)S(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=C(S1)C=CC(=C2)OC)CC[C@H](C)S(=O)(=O)O

InChI

InChI=1S/C13H17NO4S2/c1-9(20(15,16)17)6-7-14-10(2)19-13-5-4-11(18-3)8-12(13)14/h4-5,8-9H,6-7H2,1-3H3/p+1/t9-/m0/s1