2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)

C94H100F12N6O19S8 — CID 164997121

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) (PubChem CID 164997121) has the molecular formula C94H100F12N6O19S8 and a molecular weight of 2102.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide).

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
• PubChem CID: 164997121
• Molecular Formula: C94H100F12N6O19S8
• Molecular Weight: 2102.37 g/mol
• Exact Mass: 2100.46
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
• SMILES: CC(OC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CCCOCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.O=C(CN1CCOCC1)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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/C28H32NO3S.C26H28NO3S.C25H25N2O2S.C9H12F4O3S.2C3H2F4NO4S2/c1-29(27-18-22-32-28(27)30)19-8-20-31-21-17-23-13-15-26(16-14-23)33(24-9-4-2-5-10-24)25-11-6-3-7-12-25;28-26(21-27-16-19-29-20-17-27)30-18-15-22-11-13-25(14-12-22)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-20(29-25(28)19-27(2)18-17-26)21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;2*4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-7,9-16,27H,8,17-22H2,1H3;1-14H,15-21H2;3-16,20H,18-19H2,1-2H3;5-7H,1-4H2,(H,14,15,16);2*1H2/q3*+1;;2*-1/p-1
• InChIKey: HSAKSYLOTBGONU-UHFFFAOYSA-M
• XLogP: 16.74
• TPSA: 352.83 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.37
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) (CID 164997121) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide).

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) is CC(OC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CCCOCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.O=C(CN1CCOCC1)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

The InChIKey is HSAKSYLOTBGONU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32NO3S.C26H28NO3S.C25H25N2O2S.C9H12F4O3S.2C3H2F4NO4S2/c1-29(27-18-22-32-28(27)30)19-8-20-31-21-17-23-13-15-26(16-14-23)33(24-9-4-2-5-10-24)25-11-6-3-7-12-25;28-26(21-27-16-19-29-20-17-27)30-18-15-22-11-13-25(14-12-22)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-20(29-25(28)19-27(2)18-17-26)21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;2*4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-7,9-16,27H,8,17-22H2,1H3;1-14H,15-21H2;3-16,20H,18-19H2,1-2H3;5-7H,1-4H2,(H,14,15,16);2*1H2/q3*+1;;2*-1/p-1.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) has a molecular weight of 2102.37 g/mol, XLogP of 16.74, 30 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) is sourced from PubChem (CID 164997121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).