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

Systemtic Name: 4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-3H-1,2-thiazepin-2-ium-3-carboxylic acid Openeye Name: 4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid CAS Name: 4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid IUPAC Name: 4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid Traditional Name: 4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid Formula: C18H24NO5S2+ MolecularWeight: 398.51686

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2=CC=CS[N+](C2C(=O)O)(C)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2=CC=CS[N+](C2C(=O)O)(C)C

InChI

InChI=1S/C18H23NO5S2/c1-4-5-12-24-14-8-10-15(11-9-14)26(22,23)16-7-6-13-25-19(2,3)17(16)18(20)21/h6-11,13,17H,4-5,12H2,1-3H3/p+1