1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)

C108H111F25NO14S6+3 — CID 158390277

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCCOc1ccc([S+]2CCOCC2)c2ccccc12.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.2C18H15S.C17H21O2S.C14H20F2O2.C10H10F2O5.C5F12NO4S2.C5H3F9/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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-9-19-16-7-8-17(20-12-10-18-11-13-20)15-6-4-3-5-14(15)16;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13;6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h4-5,10-13,17H,1-3,6-9,14-16H2;2*1-15H;3-8H,2,9-13H2,1H3;9-11H,2-8H2,1H3;3-7H,2H2,1H3;;1H3/q4*+1;;;-1;
InChIKeyGWWIWXKXSLBHOU-UHFFFAOYSA-N
MW2314.42 g/mol
LogP28.88
Rot. Bonds26

About 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)

1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium) (PubChem CID 158390277) has the molecular formula C108H111F25NO14S6+3 and a molecular weight of 2314.42 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium).

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)
PubChem CID158390277
Molecular FormulaC108H111F25NO14S6+3
Molecular Weight2314.42 g/mol
Exact Mass2312.59
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCCOc1ccc([S+]2CCOCC2)c2ccccc12.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.2C18H15S.C17H21O2S.C14H20F2O2.C10H10F2O5.C5F12NO4S2.C5H3F9/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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-9-19-16-7-8-17(20-12-10-18-11-13-20)15-6-4-3-5-14(15)16;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13;6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h4-5,10-13,17H,1-3,6-9,14-16H2;2*1-15H;3-8H,2,9-13H2,1H3;9-11H,2-8H2,1H3;3-7H,2H2,1H3;;1H3/q4*+1;;;-1;
InChIKeyGWWIWXKXSLBHOU-UHFFFAOYSA-N
XLogP28.88
TPSA198.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002314.42
LogP ≤ 528.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium) with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
[5-[4-(Thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753278
2-(2,2-Dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157124793
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
CID 157167834
2-(1-Adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
CID 157216790
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157287568
2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
CID 157297621
4-Acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)
CID 157361052
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 157444616
4-Butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157452880
2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
CID 157482179

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium) (CID 158390277) is 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium).
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium) is CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCCOc1ccc([S+]2CCOCC2)c2ccccc12.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)?
The InChIKey is GWWIWXKXSLBHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OS.2C18H15S.C17H21O2S.C14H20F2O2.C10H10F2O5.C5F12NO4S2.C5H3F9/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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-9-19-16-7-8-17(20-12-10-18-11-13-20)15-6-4-3-5-14(15)16;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13;6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h4-5,10-13,17H,1-3,6-9,14-16H2;2*1-15H;3-8H,2,9-13H2,1H3;9-11H,2-8H2,1H3;3-7H,2H2,1H3;;1H3/q4*+1;;;-1;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium)?
1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium) has a molecular weight of 2314.42 g/mol, XLogP of 28.88, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,1,2,2,3,3,4,4-nonafluoropentane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;bis(triphenylsulfanium) is sourced from PubChem (CID 158390277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).