1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane

C14H22F2O2S — CID 157265959

IUPAC1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane
SMILESCC(F)(F)S(=O)(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22F2O2S/c1-13(15,16)19(17,18)3-2-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3
InChIKeyPFCFMLNEXUGCSW-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.62
Rot. Bonds4

About 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane

1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane (PubChem CID 157265959) has the molecular formula C14H22F2O2S and a molecular weight of 292.39 g/mol. Its IUPAC name is 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane
PubChem CID157265959
Molecular FormulaC14H22F2O2S
Molecular Weight292.39 g/mol
Exact Mass292.13
IUPAC Name1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane
SMILESCC(F)(F)S(=O)(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22F2O2S/c1-13(15,16)19(17,18)3-2-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3
InChIKeyPFCFMLNEXUGCSW-UHFFFAOYSA-N
XLogP3.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 18915972
[1-Adamantyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57122466
1-Methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane
CID 20755058
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
1-Fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
CID 59584360
1-Fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
CID 59584361
Sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate
CID 89236166
1-(1-Adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid
CID 89236167
3-(1-Adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid
CID 91062933
Methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate
CID 118358656

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane?
The IUPAC name of 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane (CID 157265959) is 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane.
What is the SMILES notation for 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane?
The canonical SMILES for 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane is CC(F)(F)S(=O)(=O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane?
The InChIKey is PFCFMLNEXUGCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O2S/c1-13(15,16)19(17,18)3-2-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3.
What are the key properties of 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane?
1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane has a molecular weight of 292.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-difluoroethylsulfonyl)ethyl]adamantane is sourced from PubChem (CID 157265959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).