methyl 4-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]benzoate

Systemtic Name: methyl 4-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]benzoate Openeye Name: methyl 4-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]benzoate CAS Name: 4-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]benzoate Traditional Name: 4-[(4-mesyl-1,4-diazepan-1-ium-1-yl)methyl]benzoic acid methyl ester Formula: C15H23N2O4S+ MolecularWeight: 327.41912

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCCN(CC2)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCCN(CC2)S(=O)(=O)C

InChI

InChI=1S/C15H22N2O4S/c1-21-15(18)14-6-4-13(5-7-14)12-16-8-3-9-17(11-10-16)22(2,19)20/h4-7H,3,8-12H2,1-2H3/p+1