(4-bromanyl-2-methyl-phenyl)sulfonyl 2,2-dimethyl-3H-1,2-thiazepin-2-ium-3-carboxylate

Systemtic Name: (4-bromanyl-2-methyl-phenyl)sulfonyl 2,2-dimethyl-3H-1,2-thiazepin-2-ium-3-carboxylate Openeye Name: (4-bromo-2-methyl-phenyl)sulfonyl 2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylate CAS Name: 2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid (4-bromo-2-methylphenyl)sulfonyl ester IUPAC Name: (4-bromo-2-methylphenyl)sulfonyl 2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylate Traditional Name: 2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid (4-bromo-2-methyl-phenyl)sulfonyl ester Formula: C15H17BrNO4S2+ MolecularWeight: 419.33378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)S(=O)(=O)OC(=O)C2C=CC=CS[N+]2(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)Br)S(=O)(=O)OC(=O)C2C=CC=CS[N+]2(C)C

InChI

InChI=1S/C15H17BrNO4S2/c1-11-10-12(16)7-8-14(11)23(19,20)21-15(18)13-6-4-5-9-22-17(13,2)3/h4-10,13H,1-3H3/q+1