1-(2-fluorobutan-2-ylsulfonyl)adamantane

C14H23FO2S — CID 159610851

IUPAC1-(2-fluorobutan-2-ylsulfonyl)adamantane
SMILESCCC(C)(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23FO2S/c1-3-13(2,15)18(16,17)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,3-9H2,1-2H3
InChIKeyGLCBSXWBPSSSCT-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.47
Rot. Bonds3

About 1-(2-fluorobutan-2-ylsulfonyl)adamantane

1-(2-fluorobutan-2-ylsulfonyl)adamantane (PubChem CID 159610851) has the molecular formula C14H23FO2S and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(2-fluorobutan-2-ylsulfonyl)adamantane.

Molecular Properties

Compound Name1-(2-fluorobutan-2-ylsulfonyl)adamantane
PubChem CID159610851
Molecular FormulaC14H23FO2S
Molecular Weight274.40 g/mol
Exact Mass274.14
IUPAC Name1-(2-fluorobutan-2-ylsulfonyl)adamantane
SMILESCCC(C)(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23FO2S/c1-3-13(2,15)18(16,17)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,3-9H2,1-2H3
InChIKeyGLCBSXWBPSSSCT-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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-(1-Adamantylsulfonyl)adamantane
CID 57448421
1-Methylsulfinyladamantane
CID 58341636
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
1-Fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584256
1-Fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
CID 59584372
1-Fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
CID 59584373
3-(1-Adamantylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89996281
1-(1-Adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid
CID 139294468
1-(1-Adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid
CID 139294469
1-Adamantylsulfonyl(fluoro)methanesulfonate
CID 145839371

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobutan-2-ylsulfonyl)adamantane?
The IUPAC name of 1-(2-fluorobutan-2-ylsulfonyl)adamantane (CID 159610851) is 1-(2-fluorobutan-2-ylsulfonyl)adamantane.
What is the SMILES notation for 1-(2-fluorobutan-2-ylsulfonyl)adamantane?
The canonical SMILES for 1-(2-fluorobutan-2-ylsulfonyl)adamantane is CCC(C)(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-fluorobutan-2-ylsulfonyl)adamantane?
The InChIKey is GLCBSXWBPSSSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO2S/c1-3-13(2,15)18(16,17)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(2-fluorobutan-2-ylsulfonyl)adamantane?
1-(2-fluorobutan-2-ylsulfonyl)adamantane has a molecular weight of 274.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobutan-2-ylsulfonyl)adamantane is sourced from PubChem (CID 159610851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).