[1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene

C92H107F7O12S3 — CID 158057644

IUPAC[1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene
SMILESCS(=O)(=O)C(F)(F)COCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COCC(OC(=O)C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1.Cc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C45H52F2O5S.C26H38F2O5S.C21H17F3O2S/c1-30-12-14-39(15-13-30)45(37-8-4-2-5-9-37,38-10-6-3-7-11-38)53(49,50)44(46,47)29-51-28-40(42-22-31-16-32(23-42)18-33(17-31)24-42)52-41(48)43-25-34-19-35(26-43)21-36(20-34)27-43;1-34(30,31)26(27,28)15-32-14-22(24-8-16-2-17(9-24)4-18(3-16)10-24)33-23(29)25-11-19-5-20(12-25)7-21(6-19)13-25;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17,18-10-6-3-7-11-18)27(25,26)21(22,23)24/h2-15,31-36,40H,16-29H2,1H3;16-22H,2-15H2,1H3;2-15H,1H3
InChIKeyFKGHOOLLHRIKQP-UHFFFAOYSA-N
MW1634.04 g/mol
LogP19.86
Rot. Bonds24

About [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene

[1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene (PubChem CID 158057644) has the molecular formula C92H107F7O12S3 and a molecular weight of 1634.04 g/mol. Its IUPAC name is [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene.

Molecular Properties

Compound Name[1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene
PubChem CID158057644
Molecular FormulaC92H107F7O12S3
Molecular Weight1634.04 g/mol
Exact Mass1632.68
IUPAC Name[1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene
SMILESCS(=O)(=O)C(F)(F)COCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COCC(OC(=O)C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1.Cc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C45H52F2O5S.C26H38F2O5S.C21H17F3O2S/c1-30-12-14-39(15-13-30)45(37-8-4-2-5-9-37,38-10-6-3-7-11-38)53(49,50)44(46,47)29-51-28-40(42-22-31-16-32(23-42)18-33(17-31)24-42)52-41(48)43-25-34-19-35(26-43)21-36(20-34)27-43;1-34(30,31)26(27,28)15-32-14-22(24-8-16-2-17(9-24)4-18(3-16)10-24)33-23(29)25-11-19-5-20(12-25)7-21(6-19)13-25;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17,18-10-6-3-7-11-18)27(25,26)21(22,23)24/h2-15,31-36,40H,16-29H2,1H3;16-22H,2-15H2,1H3;2-15H,1H3
InChIKeyFKGHOOLLHRIKQP-UHFFFAOYSA-N
XLogP19.86
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.04
LogP ≤ 519.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene?
The IUPAC name of [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene (CID 158057644) is [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene.
What is the SMILES notation for [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene?
The canonical SMILES for [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene is CS(=O)(=O)C(F)(F)COCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COCC(OC(=O)C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1.Cc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene?
The InChIKey is FKGHOOLLHRIKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F2O5S.C26H38F2O5S.C21H17F3O2S/c1-30-12-14-39(15-13-30)45(37-8-4-2-5-9-37,38-10-6-3-7-11-38)53(49,50)44(46,47)29-51-28-40(42-22-31-16-32(23-42)18-33(17-31)24-42)52-41(48)43-25-34-19-35(26-43)21-36(20-34)27-43;1-34(30,31)26(27,28)15-32-14-22(24-8-16-2-17(9-24)4-18(3-16)10-24)33-23(29)25-11-19-5-20(12-25)7-21(6-19)13-25;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17,18-10-6-3-7-11-18)27(25,26)21(22,23)24/h2-15,31-36,40H,16-29H2,1H3;16-22H,2-15H2,1H3;2-15H,1H3.
What are the key properties of [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene?
[1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene has a molecular weight of 1634.04 g/mol, XLogP of 19.86, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene is sourced from PubChem (CID 158057644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).