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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

C125H133F12NO18S8+2 — CID 158944981

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-adamantylmethyl 2,2-difluoropropanoate;(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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 158944981) has the molecular formula C125H133F12NO18S8+2 and a molecular weight of 2421.94 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-adamantylmethyl 2,2-difluoropropanoate;(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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
• PubChem CID: 158944981
• Molecular Formula: C125H133F12NO18S8+2
• Molecular Weight: 2421.94 g/mol
• Exact Mass: 2419.71
• 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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.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.C14H20F2O2.2C13H18F2O5S.C12H17F6NO5S2/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;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;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/h2-15H,1H3;3*1-15H;9-11H,2-8H2,1H3;2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q4*+1;;;;/p-2
• InChIKey: JKSBZDMFAZRNGS-UHFFFAOYSA-L
• XLogP: 28.84
• TPSA: 294.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2421.94
LogP ≤ 5	28.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 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-adamantylmethyl 2,2-difluoropropanoate;(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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (CID 158944981) 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-adamantylmethyl 2,2-difluoropropanoate;(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-adamantylmethyl 2,2-difluoropropanoate;(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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?

The InChIKey is JKSBZDMFAZRNGS-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H17OS.3C18H15S.C14H20F2O2.2C13H18F2O5S.C12H17F6NO5S2/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;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;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/h2-15H,1H3;3*1-15H;9-11H,2-8H2,1H3;2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/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-adamantylmethyl 2,2-difluoropropanoate;(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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) has a molecular weight of 2421.94 g/mol, XLogP of 28.84, 29 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-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is sourced from PubChem (CID 158944981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).