1-(2-fluoro-2-methylsulfonylpropyl)adamantane

C14H23FO2S — CID 159924525

IUPAC1-(2-fluoro-2-methylsulfonylpropyl)adamantane
SMILESCC(F)(CC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChIInChI=1S/C14H23FO2S/c1-13(15,18(2,16)17)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,3-9H2,1-2H3
InChIKeyGEVAPZWAWXWXDH-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.32
Rot. Bonds3

About 1-(2-fluoro-2-methylsulfonylpropyl)adamantane

1-(2-fluoro-2-methylsulfonylpropyl)adamantane (PubChem CID 159924525) has the molecular formula C14H23FO2S and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(2-fluoro-2-methylsulfonylpropyl)adamantane.

Molecular Properties

Compound Name1-(2-fluoro-2-methylsulfonylpropyl)adamantane
PubChem CID159924525
Molecular FormulaC14H23FO2S
Molecular Weight274.40 g/mol
Exact Mass274.14
IUPAC Name1-(2-fluoro-2-methylsulfonylpropyl)adamantane
SMILESCC(F)(CC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChIInChI=1S/C14H23FO2S/c1-13(15,18(2,16)17)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,3-9H2,1-2H3
InChIKeyGEVAPZWAWXWXDH-UHFFFAOYSA-N
XLogP3.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.32
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
2-(Methylsulfonyl)adamantane
CID 23539962
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-(1-Adamantyl)-1-fluoropropane-1-sulfonic acid
CID 89458061
1-(1-Adamantyl)-2-fluorobutane-2-sulfonic acid
CID 139293472
2-(1-Adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid
CID 139293562
2-(1-Adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid
CID 139294457
(Adamantan-1-yl)methanesulfonyl fluoride
CID 139363292
3-(1-Adamantyl)-1-fluoropropane-1-sulfonic acid
CID 139523667

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-2-methylsulfonylpropyl)adamantane?
The IUPAC name of 1-(2-fluoro-2-methylsulfonylpropyl)adamantane (CID 159924525) is 1-(2-fluoro-2-methylsulfonylpropyl)adamantane.
What is the SMILES notation for 1-(2-fluoro-2-methylsulfonylpropyl)adamantane?
The canonical SMILES for 1-(2-fluoro-2-methylsulfonylpropyl)adamantane is CC(F)(CC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O.
What is the InChIKey of 1-(2-fluoro-2-methylsulfonylpropyl)adamantane?
The InChIKey is GEVAPZWAWXWXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO2S/c1-13(15,18(2,16)17)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(2-fluoro-2-methylsulfonylpropyl)adamantane?
1-(2-fluoro-2-methylsulfonylpropyl)adamantane has a molecular weight of 274.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-2-methylsulfonylpropyl)adamantane is sourced from PubChem (CID 159924525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).