(4-bromophenyl)sulfonyl 2,2-dimethyl-3H-1,2-thiazepin-2-ium-3-carboxylate

Systemtic Name: (4-bromophenyl)sulfonyl 2,2-dimethyl-3H-1,2-thiazepin-2-ium-3-carboxylate Openeye Name: (4-bromophenyl)sulfonyl 2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylate CAS Name: 2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid (4-bromophenyl)sulfonyl ester IUPAC Name: (4-bromophenyl)sulfonyl 2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylate Traditional Name: 2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid brosyl ester Formula: C14H15BrNO4S2+ MolecularWeight: 405.3072

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C(C=CC=CS1)C(=O)OS(=O)(=O)C2=CC=C(C=C2)Br)C

Isomeric SMILES

C[N+]1(C(C=CC=CS1)C(=O)OS(=O)(=O)C2=CC=C(C=C2)Br)C

InChI

InChI=1S/C14H15BrNO4S2/c1-16(2)13(5-3-4-10-21-16)14(17)20-22(18,19)12-8-6-11(15)7-9-12/h3-10,13H,1-2H3/q+1