[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)

C115H142F12O19S2+2 — CID 157250825

IUPAC[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)
SMILESCC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(F)(F)OCC(O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/2C28H38F4O7.2C21H21S.C17H24F4O5/c1-23(29,30)28(31,32)38-13-20(39-22(34)25-6-18-3-19(7-25)11-27(36,10-18)15-25)12-37-21(33)24-4-16-2-17(5-24)9-26(35,8-16)14-24;1-25(29,30)28(31,32)38-13-20(39-24(36)27-7-15-4-18(10-27)22(34)19(5-15)11-27)12-37-23(35)26-6-14-2-16(8-26)21(33)17(3-14)9-26;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-14(18,19)17(20,21)26-8-12(22)7-25-13(23)15-3-10-2-11(4-15)6-16(24,5-10)9-15/h16-20,35-36H,2-15H2,1H3;14-22,33-34H,2-13H2,1H3;2*4-15H,1-3H3;10-12,22,24H,2-9H2,1H3/q;;2*+1;
InChIKeyAWHYRNUAFJSVAJ-UHFFFAOYSA-N
MW2120.49 g/mol
LogP22.35
Rot. Bonds31

About [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)

[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) (PubChem CID 157250825) has the molecular formula C115H142F12O19S2+2 and a molecular weight of 2120.49 g/mol. Its IUPAC name is [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium).

Molecular Properties

Compound Name[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)
PubChem CID157250825
Molecular FormulaC115H142F12O19S2+2
Molecular Weight2120.49 g/mol
Exact Mass2118.94
IUPAC Name[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)
SMILESCC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(F)(F)OCC(O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/2C28H38F4O7.2C21H21S.C17H24F4O5/c1-23(29,30)28(31,32)38-13-20(39-22(34)25-6-18-3-19(7-25)11-27(36,10-18)15-25)12-37-21(33)24-4-16-2-17(5-24)9-26(35,8-16)14-24;1-25(29,30)28(31,32)38-13-20(39-24(36)27-7-15-4-18(10-27)22(34)19(5-15)11-27)12-37-23(35)26-6-14-2-16(8-26)21(33)17(3-14)9-26;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-14(18,19)17(20,21)26-8-12(22)7-25-13(23)15-3-10-2-11(4-15)6-16(24,5-10)9-15/h16-20,35-36H,2-15H2,1H3;14-22,33-34H,2-13H2,1H3;2*4-15H,1-3H3;10-12,22,24H,2-9H2,1H3/q;;2*+1;
InChIKeyAWHYRNUAFJSVAJ-UHFFFAOYSA-N
XLogP22.35
TPSA280.57 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002120.49
LogP ≤ 522.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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'}

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Related Compounds

[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)
CID 157054171
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)
CID 157068726
CID 157081749
CID 157081749
[2-[[3,5-Dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;tetrakis(tris(4-methylphenyl)sulfanium)
CID 157083489
2-(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)
CID 157096803
[3,5-Dihydroxy-7-[2-oxo-2-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[2-[(2-ethyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[2-(1-ethylcyclohexyl)oxyethoxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[2-(1-methylcyclohexyl)oxyethoxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(tris(4-methylphenyl)sulfanium)
CID 157143604
Bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 157157000
1-Adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)
CID 157194800
1-Adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
[5,5,6,6-Tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;[5,5,6,6-tetrafluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyheptyl] 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluoro-2-hydroxyheptyl) 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)
CID 157199311
Bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)
CID 157208108
2-Adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
CID 157258048

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)?
The IUPAC name of [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) (CID 157250825) is [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium).
What is the SMILES notation for [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)?
The canonical SMILES for [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) is CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(F)(F)OCC(O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)?
The InChIKey is AWHYRNUAFJSVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H38F4O7.2C21H21S.C17H24F4O5/c1-23(29,30)28(31,32)38-13-20(39-22(34)25-6-18-3-19(7-25)11-27(36,10-18)15-25)12-37-21(33)24-4-16-2-17(5-24)9-26(35,8-16)14-24;1-25(29,30)28(31,32)38-13-20(39-24(36)27-7-15-4-18(10-27)22(34)19(5-15)11-27)12-37-23(35)26-6-14-2-16(8-26)21(33)17(3-14)9-26;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-14(18,19)17(20,21)26-8-12(22)7-25-13(23)15-3-10-2-11(4-15)6-16(24,5-10)9-15/h16-20,35-36H,2-15H2,1H3;14-22,33-34H,2-13H2,1H3;2*4-15H,1-3H3;10-12,22,24H,2-9H2,1H3/q;;2*+1;.
What are the key properties of [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)?
[2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) has a molecular weight of 2120.49 g/mol, XLogP of 22.35, 31 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 157250825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).