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

Systemtic Name: 4-(1-iodanyl-2-methyl-1,3-benzothiazol-3-ium-1-yl)butane-1-sulfonate Openeye Name: 4-(1-iodo-2-methyl-1,3-benzothiazol-3-ium-1-yl)butane-1-sulfonate CAS Name: 4-(1-iodo-2-methyl-1,3-benzothiazol-3-ium-1-yl)-1-butanesulfonate IUPAC Name: 4-(1-iodo-2-methyl-1,3-benzothiazol-3-ium-1-yl)butane-1-sulfonate Traditional Name: 4-(1-iodo-2-methyl-1,3-benzothiazol-3-ium-1-yl)butane-1-sulfonate Formula: C12H16INO3S2 MolecularWeight: 413.29481

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H16INO3S2/c1-10-14-11-6-2-3-7-12(11)18(10,13)8-4-5-9-19(15,16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16,17)