3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid

C113H133F10N4O14S7+ — CID 162093644

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 162093644) has the molecular formula C113H133F10N4O14S7+ and a molecular weight of 2185.77 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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid.

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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid
• PubChem CID: 162093644
• Molecular Formula: C113H133F10N4O14S7+
• Molecular Weight: 2185.77 g/mol
• Exact Mass: 2183.77
• 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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.O=C(OCC(F)(C(F)(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)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(CN2CCCCC2)cc1
• InChI: InChI=1S/C24H24NOS.2C24H26NS.C15H24O3S.C14H18F4O5S.C12H17F6NO5S2/c1-6-16-25(17-7-1)18-19-12-14-20(15-13-19)27-23-10-4-2-8-21(23)26-22-9-3-5-11-24(22)27;1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-13(14(16,17)18,24(20,21)22)7-23-11(19)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/h2-5,8-15H,1,6-7,16-18H2;1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-2,4-7,10-17H,3,8-9,18-20H2;7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,20,21,22);8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-2
• InChIKey: ZDYJBQZOACKTEI-UHFFFAOYSA-L
• XLogP: 26.43
• TPSA: 251.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.77
LogP ≤ 5	26.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid?

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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid (CID 162093644) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid.

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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid?

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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.O=C(OCC(F)(C(F)(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)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(CN2CCCCC2)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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The InChIKey is ZDYJBQZOACKTEI-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H24NOS.2C24H26NS.C15H24O3S.C14H18F4O5S.C12H17F6NO5S2/c1-6-16-25(17-7-1)18-19-12-14-20(15-13-19)27-23-10-4-2-8-21(23)26-22-9-3-5-11-24(22)27;1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-13(14(16,17)18,24(20,21)22)7-23-11(19)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/h2-5,8-15H,1,6-7,16-18H2;1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-2,4-7,10-17H,3,8-9,18-20H2;7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,20,21,22);8-9H,1-7H2,(H,22,23,24)/q3*+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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 2185.77 g/mol, XLogP of 26.43, 26 rotatable bonds, 1 hydrogen bond donors, and 16 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;3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 162093644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).