1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)

C167H188F16O13S6+4 — CID 162048473

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.C18H23OS.3C18H15S.C16H23F3O2.C15H19F5O2.C14H18F2O3.C14H20F2O2.C12H16F4O3S/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(18,19)13(17)2-3-21-14(20)16-7-10-4-11(8-16)6-12(5-10)9-16;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h2-3,6-9,12-20H,1,4-5,10-11H2;4-5,8-11H,2-3,6-7,12-14H2,1H3;3*1-15H;10-13H,2-9H2,1H3;8-11H,2-7H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;7-9H,1-6H2,(H,17,18,19)/q5*+1;;;;;/p-1
InChIKeyYYFOSKBKYOKKSE-UHFFFAOYSA-M
MW2899.70 g/mol
LogP43.38
Rot. Bonds35

About 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)

1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) (PubChem CID 162048473) has the molecular formula C167H188F16O13S6+4 and a molecular weight of 2899.70 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium).

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)
PubChem CID162048473
Molecular FormulaC167H188F16O13S6+4
Molecular Weight2899.70 g/mol
Exact Mass2897.21
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.C18H23OS.3C18H15S.C16H23F3O2.C15H19F5O2.C14H18F2O3.C14H20F2O2.C12H16F4O3S/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(18,19)13(17)2-3-21-14(20)16-7-10-4-11(8-16)6-12(5-10)9-16;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h2-3,6-9,12-20H,1,4-5,10-11H2;4-5,8-11H,2-3,6-7,12-14H2,1H3;3*1-15H;10-13H,2-9H2,1H3;8-11H,2-7H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;7-9H,1-6H2,(H,17,18,19)/q5*+1;;;;;/p-1
InChIKeyYYFOSKBKYOKKSE-UHFFFAOYSA-M
XLogP43.38
TPSA188.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002899.70
LogP ≤ 543.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) (CID 162048473) is 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium).
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)?
The InChIKey is YYFOSKBKYOKKSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25S.C18H23OS.3C18H15S.C16H23F3O2.C15H19F5O2.C14H18F2O3.C14H20F2O2.C12H16F4O3S/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(18,19)13(17)2-3-21-14(20)16-7-10-4-11(8-16)6-12(5-10)9-16;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h2-3,6-9,12-20H,1,4-5,10-11H2;4-5,8-11H,2-3,6-7,12-14H2,1H3;3*1-15H;10-13H,2-9H2,1H3;8-11H,2-7H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;7-9H,1-6H2,(H,17,18,19)/q5*+1;;;;;/p-1.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)?
1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) has a molecular weight of 2899.70 g/mol, XLogP of 43.38, 35 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) is sourced from PubChem (CID 162048473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).