2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid

C181H212F15NO26S12+6 — CID 158106623

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 158106623) has the molecular formula C181H212F15NO26S12+6 and a molecular weight of 3487.44 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid
• PubChem CID: 158106623
• Molecular Formula: C181H212F15NO26S12+6
• Molecular Weight: 3487.44 g/mol
• Exact Mass: 3484.17
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid
• SMILES: C1=CC([S+](c2ccccc2)c2ccccc2)=CCC1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC1CC2CCC1C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H17OS.2C18H23OS.C18H17S.2C18H15S.C15H24O3S.C14H17F5O5S.2C13H18F2O5S.C8H11F6NO5S2.C8H14/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;1-6-4-7-2-3-8(6)5-7/h1-12,21H,13-14H2;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;1-2,4-8,10-15H,3,9H2;2*1-15H;7-11H,1-6H3,(H,16,17,18);7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20);6-8H,2-5H2,1H3/q6*+1
• InChIKey: FPXMBXACQFAYPD-UHFFFAOYSA-N
• XLogP: 45.23
• TPSA: 426.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3487.44
LogP ≤ 5	45.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid (CID 158106623) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid is C1=CC([S+](c2ccccc2)c2ccccc2)=CCC1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC1CC2CCC1C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The InChIKey is FPXMBXACQFAYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17OS.2C18H23OS.C18H17S.2C18H15S.C15H24O3S.C14H17F5O5S.2C13H18F2O5S.C8H11F6NO5S2.C8H14/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;1-6-4-7-2-3-8(6)5-7/h1-12,21H,13-14H2;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;1-2,4-8,10-15H,3,9H2;2*1-15H;7-11H,1-6H3,(H,16,17,18);7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20);6-8H,2-5H2,1H3/q6*+1;;;;;;.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid?

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 3487.44 g/mol, XLogP of 45.23, 43 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 158106623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).