2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid

C101H128F8NO16S7+3 — CID 159344865

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid (PubChem CID 159344865) has the molecular formula C101H128F8NO16S7+3 and a molecular weight of 1988.58 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid
• PubChem CID: 159344865
• Molecular Formula: C101H128F8NO16S7+3
• Molecular Weight: 1988.58 g/mol
• Exact Mass: 1986.71
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid
• SMILES: CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C24H36O3S.C20H17OS.2C18H23OS.C13H18F2O5S.C8H11F6NO5S2/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;21-14-13-15-9-11-16(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;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/h16-20H,1-15H2,(H,25,26,27);1-12,21H,13-14H2;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20)/q;3*+1
• InChIKey: LGPBWFXFVGNECR-UHFFFAOYSA-N
• XLogP: 25.66
• TPSA: 265.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1988.58
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid (CID 159344865) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid.

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid?

The InChIKey is LGPBWFXFVGNECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3S.C20H17OS.2C18H23OS.C13H18F2O5S.C8H11F6NO5S2/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;21-14-13-15-9-11-16(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;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/h16-20H,1-15H2,(H,25,26,27);1-12,21H,13-14H2;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20)/q;3*+1;;.

What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid has a molecular weight of 1988.58 g/mol, XLogP of 25.66, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid is sourced from PubChem (CID 159344865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).