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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H14BrNO4S2/c1-16(2)13(14(17)18)12(4-3-9-21-16)22(19,20)11-7-5-10(15)6-8-11/h3-9,13H,1-2H3/p+1