2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate

C95H109F22N11O23S11 — CID 165105523

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate (PubChem CID 165105523) has the molecular formula C95H109F22N11O23S11 and a molecular weight of 2543.66 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate.

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate
• PubChem CID: 165105523
• Molecular Formula: C95H109F22N11O23S11
• Molecular Weight: 2543.66 g/mol
• Exact Mass: 2541.43
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate
• SMILES: CCOC(=O)CN(C)CC(=O)OC(C)c1ccc([S+]2CCCC2)c2ccccc12.CN(CC(=O)OCCc1ccc([S+]2CCCC2)cc1)C1CCOC1=O.N#CCN(CC#N)Cc1ccc([S+]2CCCC2)c2ccccc12.N#CCN(CC#N)Cc1ccc([S+]2CCCC2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
• InChI: InChI=1S/C23H30NO4S.C19H20N3S.C19H26NO4S.C15H18N3S.C9H12F4O3S.C4F10NO4S2.2C3H2F4NO4S2/c1-4-27-22(25)15-24(3)16-23(26)28-17(2)18-11-12-21(29-13-7-8-14-29)20-10-6-5-9-19(18)20;20-9-11-22(12-10-21)15-16-7-8-19(23-13-3-4-14-23)18-6-2-1-5-17(16)18;1-20(17-9-11-24-19(17)22)14-18(21)23-10-8-15-4-6-16(7-5-15)25-12-2-3-13-25;16-7-9-18(10-8-17)13-14-3-5-15(6-4-14)19-11-1-2-12-19;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;2*4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h5-6,9-12,17H,4,7-8,13-16H2,1-3H3;1-2,5-8H,3-4,11-15H2;4-7,17H,2-3,8-14H2,1H3;3-6H,1-2,9-13H2;5-7H,1-4H2,(H,14,15,16);;2*1H2/q4*+1;;3*-1/p-1
• InChIKey: ZBCIYKDOALYDKH-UHFFFAOYSA-M
• XLogP: 16.32
• TPSA: 517.66 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2543.66
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate (CID 165105523) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate is CCOC(=O)CN(C)CC(=O)OC(C)c1ccc([S+]2CCCC2)c2ccccc12.CN(CC(=O)OCCc1ccc([S+]2CCCC2)cc1)C1CCOC1=O.N#CCN(CC#N)Cc1ccc([S+]2CCCC2)c2ccccc12.N#CCN(CC#N)Cc1ccc([S+]2CCCC2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate?

The InChIKey is ZBCIYKDOALYDKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30NO4S.C19H20N3S.C19H26NO4S.C15H18N3S.C9H12F4O3S.C4F10NO4S2.2C3H2F4NO4S2/c1-4-27-22(25)15-24(3)16-23(26)28-17(2)18-11-12-21(29-13-7-8-14-29)20-10-6-5-9-19(18)20;20-9-11-22(12-10-21)15-16-7-8-19(23-13-3-4-14-23)18-6-2-1-5-17(16)18;1-20(17-9-11-24-19(17)22)14-18(21)23-10-8-15-4-6-16(7-5-15)25-12-2-3-13-25;16-7-9-18(10-8-17)13-14-3-5-15(6-4-14)19-11-1-2-12-19;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;2*4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h5-6,9-12,17H,4,7-8,13-16H2,1-3H3;1-2,5-8H,3-4,11-15H2;4-7,17H,2-3,8-14H2,1H3;3-6H,1-2,9-13H2;5-7H,1-4H2,(H,14,15,16);;2*1H2/q4*+1;;3*-1/p-1.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate?

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate has a molecular weight of 2543.66 g/mol, XLogP of 16.32, 32 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]amino]acetonitrile;2-[cyanomethyl-[[4-(thiolan-1-ium-1-yl)phenyl]methyl]amino]acetonitrile;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);2-[4-(thiolan-1-ium-1-yl)phenyl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate is sourced from PubChem (CID 165105523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).