[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)

C130H160F13N2O13S6+3 — CID 160764464

IUPAC[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(CC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C20H29OS.2C18H15S.C16H21F5O.C13H16F2O3.C12H18F4O2.C12H19F2N2O5S2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(17,18)12(16(19,20)21)5-13(22)15-6-9-2-10(7-15)4-11(3-9)8-15;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16/h4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;9-12H,2-8H2,1H3;7-9H,2-6H2,1H3;9H,2-8H2,1H3;9-10H,2-8H2,1H3/q4*+1;;;;-1
InChIKeyRYMPVOZEJYIJQO-UHFFFAOYSA-N
MW2398.09 g/mol
LogP32.64
Rot. Bonds29

About [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium) (PubChem CID 160764464) has the molecular formula C130H160F13N2O13S6+3 and a molecular weight of 2398.09 g/mol. Its IUPAC name is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium).

Molecular Properties

Compound Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)
PubChem CID160764464
Molecular FormulaC130H160F13N2O13S6+3
Molecular Weight2398.09 g/mol
Exact Mass2396.00
IUPAC Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(CC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C20H29OS.2C18H15S.C16H21F5O.C13H16F2O3.C12H18F4O2.C12H19F2N2O5S2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(17,18)12(16(19,20)21)5-13(22)15-6-9-2-10(7-15)4-11(3-9)8-15;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16/h4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;9-12H,2-8H2,1H3;7-9H,2-6H2,1H3;9H,2-8H2,1H3;9-10H,2-8H2,1H3/q4*+1;;;;-1
InChIKeyRYMPVOZEJYIJQO-UHFFFAOYSA-N
XLogP32.64
TPSA215.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002398.09
LogP ≤ 532.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)?
The IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium) (CID 160764464) is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium).
What is the SMILES notation for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)?
The canonical SMILES for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium) is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(CC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)?
The InChIKey is RYMPVOZEJYIJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OS.C20H29OS.2C18H15S.C16H21F5O.C13H16F2O3.C12H18F4O2.C12H19F2N2O5S2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(17,18)12(16(19,20)21)5-13(22)15-6-9-2-10(7-15)4-11(3-9)8-15;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16/h4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;9-12H,2-8H2,1H3;7-9H,2-6H2,1H3;9H,2-8H2,1H3;9-10H,2-8H2,1H3/q4*+1;;;;-1.
What are the key properties of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium)?
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium) has a molecular weight of 2398.09 g/mol, XLogP of 32.64, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;1-(1-adamantyl)-4,4-difluoro-3-(trifluoromethyl)pentan-1-one;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 160764464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).