3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

C120H126F16N2O18S9+2 — CID 159464881

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 159464881) has the molecular formula C120H126F16N2O18S9+2 and a molecular weight of 2476.89 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
• PubChem CID: 159464881
• Molecular Formula: C120H126F16N2O18S9+2
• Molecular Weight: 2476.89 g/mol
• Exact Mass: 2474.62
• IUPAC Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17OS.3C18H15S.2C13H18F2O5S.C12H17F6NO5S2.C9H13F6NO2S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h2-15H,1H3;3*1-15H;2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);2-6H2,1H3/q4*+1;;;;/p-2
• InChIKey: LVAZTGZLKGWQHJ-UHFFFAOYSA-L
• XLogP: 28.13
• TPSA: 305.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2476.89
LogP ≤ 5	28.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (CID 159464881) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium).

What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

The InChIKey is LVAZTGZLKGWQHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H17OS.3C18H15S.2C13H18F2O5S.C12H17F6NO5S2.C9H13F6NO2S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h2-15H,1H3;3*1-15H;2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);2-6H2,1H3/q4*+1;;;;/p-2.

What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) has a molecular weight of 2476.89 g/mol, XLogP of 28.13, 30 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is sourced from PubChem (CID 159464881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).