4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)

C128H136F17INO14S9+ — CID 161308928

About 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)

4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) (PubChem CID 161308928) has the molecular formula C128H136F17INO14S9+ and a molecular weight of 2650.96 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
• PubChem CID: 161308928
• Molecular Formula: C128H136F17INO14S9+
• Molecular Weight: 2650.96 g/mol
• Exact Mass: 2648.62
• IUPAC Name: 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
• SMILES: CCC(C)(C)c1ccc([IH+])cc1.Cc1c(F)c(F)c(F)c(F)c1F.O=C(CCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[SH2+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H36O3S.3C18H15S.C14H20F2O4S.C11H16I.C9H12F4O3S.C7H3F5.C6H6S.C3F6NO4S2/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,21(18,19)20)2-1-12(17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-4-11(2,3)9-5-7-10(12)8-6-9;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-2-3(8)5(10)7(12)6(11)4(2)9;7-6-4-2-1-3-5-6;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h16-20H,1-15H2,(H,25,26,27);3*1-15H;9-11H,1-8H2,(H,18,19,20);5-8,12H,4H2,1-3H3;5-7H,1-4H2,(H,14,15,16);1H3;1-5,7H;/q;3*+1;;+1;;;;-1/p-2
• InChIKey: VIPXQPXZHVZPDT-UHFFFAOYSA-L
• XLogP: 30.40
• TPSA: 271.05 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2650.96
LogP ≤ 5	30.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)?

The IUPAC name of 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) (CID 161308928) is 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) is CCC(C)(C)c1ccc([IH+])cc1.Cc1c(F)c(F)c(F)c(F)c1F.O=C(CCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[SH2+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)?

The InChIKey is VIPXQPXZHVZPDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H36O3S.3C18H15S.C14H20F2O4S.C11H16I.C9H12F4O3S.C7H3F5.C6H6S.C3F6NO4S2/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,21(18,19)20)2-1-12(17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-4-11(2,3)9-5-7-10(12)8-6-9;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-2-3(8)5(10)7(12)6(11)4(2)9;7-6-4-2-1-3-5-6;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h16-20H,1-15H2,(H,25,26,27);3*1-15H;9-11H,1-8H2,(H,18,19,20);5-8,12H,4H2,1-3H3;5-7H,1-4H2,(H,14,15,16);1H3;1-5,7H;/q;3*+1;;+1;;;;-1/p-2.

What are the key properties of 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)?

4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) has a molecular weight of 2650.96 g/mol, XLogP of 30.40, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-1,1-difluoro-4-oxobutane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;[4-(2-methylbutan-2-yl)phenyl]iodanium;1,2,3,4,5-pentafluoro-6-methylbenzene;phenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 161308928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).