2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium)

C291H406F15NO54S32+4 — CID 159767777

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium) (PubChem CID 159767777) has the molecular formula C291H406F15NO54S32+4 and a molecular weight of 6093.52 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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium).

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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium)
• PubChem CID: 159767777
• Molecular Formula: C291H406F15NO54S32+4
• Molecular Weight: 6093.52 g/mol
• Exact Mass: 6086.99
• 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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium)
• SMILES: CC1CC2CCC1C2.CCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CS(=O)(=O)[O-].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.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H23OS.4C18H15S.2C16H34O3S.C14H17F5O5S.2C13H18F2O5S.2C12H26O3S.C8H11F6NO5S2.C8H18O3S.C8H14.11C6H6S.C4H10O3S.2C3H8O3S.2C2H6O3S.CH4O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;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;2*1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;1-2-3-4-5-6-7-8-12(9,10)11;1-6-4-7-2-3-8(6)5-7;11*7-6-4-2-1-3-5-6;1-2-3-4-8(5,6)7;2*1-2-3-7(4,5)6;2*1-2-6(3,4)5;1-5(2,3)4/h4-5,8-11H,2-3,6-7,12-14H2,1H3;4*1-15H;2*2-16H2,1H3,(H,17,18,19);7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);2*2-12H2,1H3,(H,13,14,15);1-5H2,(H,18,19,20);2-8H2,1H3,(H,9,10,11);6-8H,2-5H2,1H3;11*1-5,7H;2-4H2,1H3,(H,5,6,7);2*2-3H2,1H3,(H,4,5,6);2*2H2,1H3,(H,3,4,5);1H3,(H,2,3,4)/q5*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: VXXBGIQNUMYQCL-UHFFFAOYSA-M
• XLogP: 64.07
• TPSA: 975.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 51
• Rotatable Bonds: 102
• Heavy Atoms: 393
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	6093.52
LogP ≤ 5	64.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	51

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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium)?

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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium) (CID 159767777) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium).

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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium)?

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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium) is CC1CC2CCC1C2.CCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CS(=O)(=O)[O-].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.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium)?

The InChIKey is VXXBGIQNUMYQCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.4C18H15S.2C16H34O3S.C14H17F5O5S.2C13H18F2O5S.2C12H26O3S.C8H11F6NO5S2.C8H18O3S.C8H14.11C6H6S.C4H10O3S.2C3H8O3S.2C2H6O3S.CH4O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;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;2*1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;1-2-3-4-5-6-7-8-12(9,10)11;1-6-4-7-2-3-8(6)5-7;11*7-6-4-2-1-3-5-6;1-2-3-4-8(5,6)7;2*1-2-3-7(4,5)6;2*1-2-6(3,4)5;1-5(2,3)4/h4-5,8-11H,2-3,6-7,12-14H2,1H3;4*1-15H;2*2-16H2,1H3,(H,17,18,19);7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);2*2-12H2,1H3,(H,13,14,15);1-5H2,(H,18,19,20);2-8H2,1H3,(H,9,10,11);6-8H,2-5H2,1H3;11*1-5,7H;2-4H2,1H3,(H,5,6,7);2*2-3H2,1H3,(H,4,5,6);2*2H2,1H3,(H,3,4,5);1H3,(H,2,3,4)/q5*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium) has a molecular weight of 6093.52 g/mol, XLogP of 64.07, 102 rotatable bonds, 3 hydrogen bond donors, and 51 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);butane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dodecane-1-sulfonate);ethanesulfonate;bis(hexadecane-1-sulfonate);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;methanesulfonate;2-methylbicyclo[2.2.1]heptane;octane-1-sulfonate;phenylsulfanium;bis(propane-1-sulfonate);tetrakis(triphenylsulfanium) is sourced from PubChem (CID 159767777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).