2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)

C112H140Cl2F12N6O19S8 — CID 164965730

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) (PubChem CID 164965730) has the molecular formula C112H140Cl2F12N6O19S8 and a molecular weight of 2429.79 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
• PubChem CID: 164965730
• Molecular Formula: C112H140Cl2F12N6O19S8
• Molecular Weight: 2429.79 g/mol
• Exact Mass: 2426.71
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
• SMILES: CC(COCCN(C)C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.COCCN(CCCOCCc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)CCOC.O=C(CN1CCCCC1)OCC(COC(=O)CN1CCCCC1)c1ccc([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/C35H43N2O4S.C33H46NOS.C29H36Cl2NO3S.C9H12F4O3S.2C3H2F4NO4S2/c38-34(25-36-21-9-3-10-22-36)40-27-30(28-41-35(39)26-37-23-11-4-12-24-37)29-17-19-33(20-18-29)42(31-13-5-1-6-14-31)32-15-7-2-8-16-32;1-25(24-35-23-22-34(8)9)26-10-16-29(17-11-26)36(30-18-12-27(13-19-30)32(2,3)4)31-20-14-28(15-21-31)33(5,6)7;1-33-22-18-32(19-23-34-2)17-3-20-35-21-16-24-4-10-27(11-5-24)36(28-12-6-25(30)7-13-28)29-14-8-26(31)9-15-29;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/h1-2,5-8,13-20,30H,3-4,9-12,21-28H2;10-21,25H,22-24H2,1-9H3;4-15H,3,16-23H2,1-2H3;5-7H,1-4H2,(H,14,15,16);2*1H2/q3*+1;;2*-1/p-1
• InChIKey: CLLSKLKDQVOZQR-UHFFFAOYSA-M
• XLogP: 23.33
• TPSA: 324.44 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2429.79
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) (CID 164965730) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) is CC(COCCN(C)C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.COCCN(CCCOCCc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)CCOC.O=C(CN1CCCCC1)OCC(COC(=O)CN1CCCCC1)c1ccc([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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

The InChIKey is CLLSKLKDQVOZQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H43N2O4S.C33H46NOS.C29H36Cl2NO3S.C9H12F4O3S.2C3H2F4NO4S2/c38-34(25-36-21-9-3-10-22-36)40-27-30(28-41-35(39)26-37-23-11-4-12-24-37)29-17-19-33(20-18-29)42(31-13-5-1-6-14-31)32-15-7-2-8-16-32;1-25(24-35-23-22-34(8)9)26-10-16-29(17-11-26)36(30-18-12-27(13-19-30)32(2,3)4)31-20-14-28(15-21-31)33(5,6)7;1-33-22-18-32(19-23-34-2)17-3-20-35-21-16-24-4-10-27(11-5-24)36(28-12-6-25(30)7-13-28)29-14-8-26(31)9-15-29;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/h1-2,5-8,13-20,30H,3-4,9-12,21-28H2;10-21,25H,22-24H2,1-9H3;4-15H,3,16-23H2,1-2H3;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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) has a molecular weight of 2429.79 g/mol, XLogP of 23.33, 40 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;bis(4-tert-butylphenyl)-[4-[1-[2-(dimethylamino)ethoxy]propan-2-yl]phenyl]sulfanium;[4-[2-[3-[bis(2-methoxyethyl)amino]propoxy]ethyl]phenyl]-bis(4-chlorophenyl)sulfanium;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) is sourced from PubChem (CID 164965730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).