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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)S(=O)(=O)C2=CC=CS[N+](C2C(=O)O)(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)Br)S(=O)(=O)C2=CC=CS[N+](C2C(=O)O)(C)C

InChI

InChI=1S/C15H16BrNO4S2/c1-10-9-11(16)6-7-12(10)23(20,21)13-5-4-8-22-17(2,3)14(13)15(18)19/h4-9,14H,1-3H3/p+1