propan-2-yl 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanoate

Systemtic Name: propan-2-yl 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanoate Openeye Name: isopropyl 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetate CAS Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetic acid propan-2-yl ester IUPAC Name: propan-2-yl 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetate Traditional Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetic acid isopropyl ester Formula: C16H24FN2O4S+ MolecularWeight: 359.436163

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)F

Isomeric SMILES

CC(C)OC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)F

InChI

InChI=1S/C16H23FN2O4S/c1-13(2)23-16(20)12-18-8-3-9-19(11-10-18)24(21,22)15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3/p+1