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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)OC(=O)C2C=CC=CS[N+]2(C)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)OC(=O)C2C=CC=CS[N+]2(C)C

InChI

InChI=1S/C18H24NO5S2/c1-4-5-13-23-15-9-11-16(12-10-15)26(21,22)24-18(20)17-8-6-7-14-25-19(17,2)3/h6-12,14,17H,4-5,13H2,1-3H3/q+1