2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)

C122H139F6O18S3+3 — CID 160999995

IUPAC2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(OCC(=O)OC4(C)CCCCC4)(C3)C1)C2.CC1(OC(=O)COC23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.CCC1(OC(=O)COC23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/2C23H34F2O5.C22H32F2O5.3C18H13OS/c1-20(6-4-3-5-7-20)30-18(26)13-29-23-11-16-8-17(12-23)10-22(9-16,14-23)19(27)28-15-21(2,24)25;1-3-22(7-5-4-6-8-22)30-18(26)14-28-23-11-15-9-16(12-23)19(17(10-15)13-23)29-20(27)21(2,24)25;1-20(6-4-3-5-7-20)29-17(25)13-27-22-10-14-8-15(11-22)18(16(9-14)12-22)28-19(26)21(2,23)24;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h16-17H,3-15H2,1-2H3;15-17,19H,3-14H2,1-2H3;14-16,18H,3-13H2,1-2H3;3*1-13H/q;;;3*+1
InChIKeyTVSYQWBWKWMGJS-UHFFFAOYSA-N
MW2103.62 g/mol
LogP28.69
Rot. Bonds23

About 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)

2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) (PubChem CID 160999995) has the molecular formula C122H139F6O18S3+3 and a molecular weight of 2103.62 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium).

Molecular Properties

Compound Name2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
PubChem CID160999995
Molecular FormulaC122H139F6O18S3+3
Molecular Weight2103.62 g/mol
Exact Mass2101.90
IUPAC Name2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(OCC(=O)OC4(C)CCCCC4)(C3)C1)C2.CC1(OC(=O)COC23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.CCC1(OC(=O)COC23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/2C23H34F2O5.C22H32F2O5.3C18H13OS/c1-20(6-4-3-5-7-20)30-18(26)13-29-23-11-16-8-17(12-23)10-22(9-16,14-23)19(27)28-15-21(2,24)25;1-3-22(7-5-4-6-8-22)30-18(26)14-28-23-11-15-9-16(12-23)19(17(10-15)13-23)29-20(27)21(2,24)25;1-20(6-4-3-5-7-20)29-17(25)13-27-22-10-14-8-15(11-22)18(16(9-14)12-22)28-19(26)21(2,23)24;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h16-17H,3-15H2,1-2H3;15-17,19H,3-14H2,1-2H3;14-16,18H,3-13H2,1-2H3;3*1-13H/q;;;3*+1
InChIKeyTVSYQWBWKWMGJS-UHFFFAOYSA-N
XLogP28.69
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002103.62
LogP ≤ 528.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87657070
1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
4-[2,2-Bis[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxymethyl]butoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679428
1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)
CID 157098669
1-Adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 157214217
[5,5-Bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157245716
2,2-Difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157341224
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;tris([4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 157516858
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157541040
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;10-phenylphenoxathiin-10-ium
CID 157599370
2-(Cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
CID 157605605

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)?
The IUPAC name of 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) (CID 160999995) is 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium).
What is the SMILES notation for 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)?
The canonical SMILES for 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) is CC(F)(F)COC(=O)C12CC3CC(CC(OCC(=O)OC4(C)CCCCC4)(C3)C1)C2.CC1(OC(=O)COC23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.CCC1(OC(=O)COC23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)?
The InChIKey is TVSYQWBWKWMGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H34F2O5.C22H32F2O5.3C18H13OS/c1-20(6-4-3-5-7-20)30-18(26)13-29-23-11-16-8-17(12-23)10-22(9-16,14-23)19(27)28-15-21(2,24)25;1-3-22(7-5-4-6-8-22)30-18(26)14-28-23-11-15-9-16(12-23)19(17(10-15)13-23)29-20(27)21(2,24)25;1-20(6-4-3-5-7-20)29-17(25)13-27-22-10-14-8-15(11-22)18(16(9-14)12-22)28-19(26)21(2,23)24;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h16-17H,3-15H2,1-2H3;15-17,19H,3-14H2,1-2H3;14-16,18H,3-13H2,1-2H3;3*1-13H/q;;;3*+1.
What are the key properties of 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)?
2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) has a molecular weight of 2103.62 g/mol, XLogP of 28.69, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 160999995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).