[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)

C118H148F12O16S2+2 — CID 157199311

IUPAC[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)
SMILESCC(F)(F)C(F)(F)CCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(F)(F)CCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(F)(F)CCC(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/2C29H40F4O6.2C21H21S.C18H26F4O4/c1-24(30,31)29(32,33)3-2-21(39-23(35)26-8-19-5-20(9-26)13-28(37,12-19)16-26)14-38-22(34)25-6-17-4-18(7-25)11-27(36,10-17)15-25;1-26(30,31)29(32,33)3-2-21(39-25(37)28-9-16-6-19(12-28)23(35)20(7-16)13-28)14-38-24(36)27-8-15-4-17(10-27)22(34)18(5-15)11-27;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;1-15(19,20)18(21,22)3-2-13(23)9-26-14(24)16-5-11-4-12(6-16)8-17(25,7-11)10-16/h17-21,36-37H,2-16H2,1H3;15-23,34-35H,2-14H2,1H3;2*4-15H,1-3H3;11-13,23,25H,2-10H2,1H3/q;;2*+1;
InChIKeyAQPQNYOMUTXHIL-UHFFFAOYSA-N
MW2114.58 g/mol
LogP24.77
Rot. Bonds31

About [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)

[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) (PubChem CID 157199311) has the molecular formula C118H148F12O16S2+2 and a molecular weight of 2114.58 g/mol. Its IUPAC name is [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).

Molecular Properties

Compound Name[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)
PubChem CID157199311
Molecular FormulaC118H148F12O16S2+2
Molecular Weight2114.58 g/mol
Exact Mass2113.00
IUPAC Name[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)
SMILESCC(F)(F)C(F)(F)CCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(F)(F)CCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(F)(F)CCC(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/2C29H40F4O6.2C21H21S.C18H26F4O4/c1-24(30,31)29(32,33)3-2-21(39-23(35)26-8-19-5-20(9-26)13-28(37,12-19)16-26)14-38-22(34)25-6-17-4-18(7-25)11-27(36,10-17)15-25;1-26(30,31)29(32,33)3-2-21(39-25(37)28-9-16-6-19(12-28)23(35)20(7-16)13-28)14-38-24(36)27-8-15-4-17(10-27)22(34)18(5-15)11-27;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;1-15(19,20)18(21,22)3-2-13(23)9-26-14(24)16-5-11-4-12(6-16)8-17(25,7-11)10-16/h17-21,36-37H,2-16H2,1H3;15-23,34-35H,2-14H2,1H3;2*4-15H,1-3H3;11-13,23,25H,2-10H2,1H3/q;;2*+1;
InChIKeyAQPQNYOMUTXHIL-UHFFFAOYSA-N
XLogP24.77
TPSA252.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.58
LogP ≤ 524.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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 [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) with MolForge

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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
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-(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
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 [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)?
The IUPAC name of [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) is [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).
What is the SMILES notation for [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)?
The canonical SMILES for [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) is CC(F)(F)C(F)(F)CCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(F)(F)CCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(F)(F)CCC(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 [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)?
The InChIKey is AQPQNYOMUTXHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H40F4O6.2C21H21S.C18H26F4O4/c1-24(30,31)29(32,33)3-2-21(39-23(35)26-8-19-5-20(9-26)13-28(37,12-19)16-26)14-38-22(34)25-6-17-4-18(7-25)11-27(36,10-17)15-25;1-26(30,31)29(32,33)3-2-21(39-25(37)28-9-16-6-19(12-28)23(35)20(7-16)13-28)14-38-24(36)27-8-15-4-17(10-27)22(34)18(5-15)11-27;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;1-15(19,20)18(21,22)3-2-13(23)9-26-14(24)16-5-11-4-12(6-16)8-17(25,7-11)10-16/h17-21,36-37H,2-16H2,1H3;15-23,34-35H,2-14H2,1H3;2*4-15H,1-3H3;11-13,23,25H,2-10H2,1H3/q;;2*+1;.
What are the key properties of [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)?
[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) has a molecular weight of 2114.58 g/mol, XLogP of 24.77, 31 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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) is sourced from PubChem (CID 157199311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).