3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium

C84H103F10NO13S7 — CID 158307289

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium (PubChem CID 158307289) has the molecular formula C84H103F10NO13S7 and a molecular weight of 1749.19 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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium
• PubChem CID: 158307289
• Molecular Formula: C84H103F10NO13S7
• Molecular Weight: 1749.19 g/mol
• Exact Mass: 1747.53
• 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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium
• SMILES: CC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H23OS.C18H15S.C12H17F6NO5S2.2C9H14F2O3S/c1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;2*10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6/h4-5,8-11H,6-7,12-13H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;8-9H,1-7H2,(H,22,23,24);2*6-8H,1-5H2,(H,12,13,14)/q3*+1;;;/p-3
• InChIKey: GNFUPIZMBYJXCG-UHFFFAOYSA-K
• XLogP: 20.46
• TPSA: 227.44 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.19
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	0
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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium (CID 158307289) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium is CC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium?

The InChIKey is GNFUPIZMBYJXCG-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H23OS.C18H15S.C12H17F6NO5S2.2C9H14F2O3S/c1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;2*10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6/h4-5,8-11H,6-7,12-13H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;8-9H,1-7H2,(H,22,23,24);2*6-8H,1-5H2,(H,12,13,14)/q3*+1;;;/p-3.

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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium has a molecular weight of 1749.19 g/mol, XLogP of 20.46, 21 rotatable bonds, 0 hydrogen bond donors, and 13 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;bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium is sourced from PubChem (CID 158307289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).