2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C111H133F10N7O18S7 — CID 165030837

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;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;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 165030837) has the molecular formula C111H133F10N7O18S7 and a molecular weight of 2267.76 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;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;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• PubChem CID: 165030837
• Molecular Formula: C111H133F10N7O18S7
• Molecular Weight: 2267.76 g/mol
• Exact Mass: 2265.76
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• SMILES: CC(COC1CCC(N2CCOCC2)CC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=O)N(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)N(C)CCN1CCCCC1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.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
• InChI: InChI=1S/C31H38NO2S.C30H38N3OS.C26H31N2O2S.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-25(24-34-28-16-14-27(15-17-28)32-20-22-33-23-21-32)26-12-18-31(19-13-26)35(29-8-4-2-5-9-29)30-10-6-3-7-11-30;1-31(30(34)32(2)24-25-33-21-10-5-11-22-33)23-20-26-16-18-29(19-17-26)35(27-12-6-3-7-13-27)28-14-8-4-9-15-28;1-27(2)20-21-30-26(29)28(3)19-18-22-14-16-25(17-15-22)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-13,18-19,25,27-28H,14-17,20-24H2,1H3;3-4,6-9,12-19H,5,10-11,20-25H2,1-2H3;4-17H,18-21H2,1-3H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/q3*+1;;;-1/p-2
• InChIKey: MPXRUBRAFWYDEF-UHFFFAOYSA-L
• XLogP: 20.57
• TPSA: 321.42 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.76
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;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;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 165030837) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;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;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;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;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC(COC1CCC(N2CCOCC2)CC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=O)N(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)N(C)CCN1CCCCC1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.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.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The InChIKey is MPXRUBRAFWYDEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H38NO2S.C30H38N3OS.C26H31N2O2S.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-25(24-34-28-16-14-27(15-17-28)32-20-22-33-23-21-32)26-12-18-31(19-13-26)35(29-8-4-2-5-9-29)30-10-6-3-7-11-30;1-31(30(34)32(2)24-25-33-21-10-5-11-22-33)23-20-26-16-18-29(19-17-26)35(27-12-6-3-7-13-27)28-14-8-4-9-15-28;1-27(2)20-21-30-26(29)28(3)19-18-22-14-16-25(17-15-22)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-13,18-19,25,27-28H,14-17,20-24H2,1H3;3-4,6-9,12-19H,5,10-11,20-25H2,1-2H3;4-17H,18-21H2,1-3H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/q3*+1;;;-1/p-2.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;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;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 2267.76 g/mol, XLogP of 20.57, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-(dimethylamino)ethoxycarbonyl-methylamino]ethyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-[methyl(2-piperidin-1-ylethyl)carbamoyl]amino]ethyl]phenyl]-diphenylsulfanium;[4-[1-(4-morpholin-4-ylcyclohexyl)oxypropan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 165030837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).