[2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate

C31H32F2O2S — CID 67529873

IUPAC[2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate
SMILESO=C(OC(C(F)F)S(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H32F2O2S/c32-28(33)29(35-30(34)31-19-22-16-23(20-31)18-24(17-22)21-31)36(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28-29H,16-21H2
InChIKeyOIEJMWTYGPXKCI-UHFFFAOYSA-N
MW506.66 g/mol
LogP8.32
Rot. Bonds7

About [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate

[2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate (PubChem CID 67529873) has the molecular formula C31H32F2O2S and a molecular weight of 506.66 g/mol. Its IUPAC name is [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate
PubChem CID67529873
Molecular FormulaC31H32F2O2S
Molecular Weight506.66 g/mol
Exact Mass506.21
IUPAC Name[2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate
SMILESO=C(OC(C(F)F)S(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H32F2O2S/c32-28(33)29(35-30(34)31-19-22-16-23(20-31)18-24(17-22)21-31)36(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28-29H,16-21H2
InChIKeyOIEJMWTYGPXKCI-UHFFFAOYSA-N
XLogP8.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
1-Adamantylmethyl 2,2-difluoro-3-(triphenyl-lambda4-sulfanyl)propanoate
CID 66899081
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757
Triphenylsulfonium 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644255
Triphenylsulfonium 2-(2-adamantane-1-yl-acetoxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644257
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
Triphenylsulfonium 4-(cyclohexylcarbonyloxy)-1,1,2-trifluorobutanesulfonate
CID 86673631
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(3-(2,2,2-trifluoroacetoxy)adamantane-1-carbonyloxy)-butane-1-sulfonate
CID 86678061

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate?
The IUPAC name of [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate (CID 67529873) is [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate is O=C(OC(C(F)F)S(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate?
The InChIKey is OIEJMWTYGPXKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O2S/c32-28(33)29(35-30(34)31-19-22-16-23(20-31)18-24(17-22)21-31)36(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28-29H,16-21H2.
What are the key properties of [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate?
[2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate has a molecular weight of 506.66 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-(triphenyl-λ4-sulfanyl)ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 67529873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).