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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium)

C145H162F15NO25S11+4 — CID 158102371

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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium)

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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium) (PubChem CID 158102371) has the molecular formula C145H162F15NO25S11+4 and a molecular weight of 2956.58 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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(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);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium)
• PubChem CID: 158102371
• Molecular Formula: C145H162F15NO25S11+4
• Molecular Weight: 2956.58 g/mol
• Exact Mass: 2953.81
• 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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium)
• SMILES: CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H23OS.3C18H15S.C14H17F5O5S.2C13H18F2O5S.C8H11F6NO5S2.C7H8O3S/c2*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;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;1-6-2-4-7(5-3-6)11(8,9)10/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;3*1-15H;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20);2-5H,1H3,(H,8,9,10)/q5*+1;;;;;/p-1
• InChIKey: MZLDAGIQWBXEAO-UHFFFAOYSA-M
• XLogP: 33.95
• TPSA: 409.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2956.58
LogP ≤ 5	33.95
H-Bond Donors ≤ 5	4
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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(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);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium) (CID 158102371) 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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(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);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(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);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium) is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.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.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);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium)?

The InChIKey is MZLDAGIQWBXEAO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H23OS.3C18H15S.C14H17F5O5S.2C13H18F2O5S.C8H11F6NO5S2.C7H8O3S/c2*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;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;1-6-2-4-7(5-3-6)11(8,9)10/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;3*1-15H;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20);2-5H,1H3,(H,8,9,10)/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);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium)?

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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium) has a molecular weight of 2956.58 g/mol, XLogP of 33.95, 37 rotatable bonds, 4 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);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 158102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).