3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium

C122H113F27N2O15S8+2 — CID 157149242

About 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium

3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium (PubChem CID 157149242) has the molecular formula C122H113F27N2O15S8+2 and a molecular weight of 2616.73 g/mol. Its IUPAC name is 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium.

Molecular Properties

• Compound Name: 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium
• PubChem CID: 157149242
• Molecular Formula: C122H113F27N2O15S8+2
• Molecular Weight: 2616.73 g/mol
• Exact Mass: 2614.55
• IUPAC Name: 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=S1(=O)[N-]CC(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H20F9S.C21H21O3S.2C18H15S.C14H10F4O3S.C13H18F2O5S.C9H13F6NO2S.C4H2F6NO2S/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16;5-2(6)1-11-14(12,13)4(9,10)3(2,7)8/h5-12H,1-4H3;4-15H,1-3H3;2*1-15H;3-6H,1-2H3;8-10H,1-7H2,(H,17,18,19);2-6H2,1H3;1H2/q4*+1;;;;-1/p-1
• InChIKey: ALBIFGUWCAUQDJ-UHFFFAOYSA-M
• XLogP: 33.47
• TPSA: 240.18 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2616.73
LogP ≤ 5	33.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium?

The IUPAC name of 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium (CID 157149242) is 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium.

What is the SMILES notation for 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium?

The canonical SMILES for 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=S1(=O)[N-]CC(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium?

The InChIKey is ALBIFGUWCAUQDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20F9S.C21H21O3S.2C18H15S.C14H10F4O3S.C13H18F2O5S.C9H13F6NO2S.C4H2F6NO2S/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16;5-2(6)1-11-14(12,13)4(9,10)3(2,7)8/h5-12H,1-4H3;4-15H,1-3H3;2*1-15H;3-6H,1-2H3;8-10H,1-7H2,(H,17,18,19);2-6H2,1H3;1H2/q4*+1;;;;-1/p-1.

What are the key properties of 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium?

3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium has a molecular weight of 2616.73 g/mol, XLogP of 33.47, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 157149242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).