1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane

C15H25FO2S — CID 159849856

IUPAC1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane
SMILESCC(C)C(C)(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25FO2S/c1-10(2)14(3,16)19(17,18)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,4-9H2,1-3H3
InChIKeyHFGLHLIBVQVHMI-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.71
Rot. Bonds3

About 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane

1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane (PubChem CID 159849856) has the molecular formula C15H25FO2S and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane.

Molecular Properties

Compound Name1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane
PubChem CID159849856
Molecular FormulaC15H25FO2S
Molecular Weight288.43 g/mol
Exact Mass288.16
IUPAC Name1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane
SMILESCC(C)C(C)(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25FO2S/c1-10(2)14(3,16)19(17,18)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,4-9H2,1-3H3
InChIKeyHFGLHLIBVQVHMI-UHFFFAOYSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.71
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-fluoro-3-methylbutan-2-yl)sulfonyladamantane?
The IUPAC name of 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane (CID 159849856) is 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane.
What is the SMILES notation for 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane?
The canonical SMILES for 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane is CC(C)C(C)(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane?
The InChIKey is HFGLHLIBVQVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FO2S/c1-10(2)14(3,16)19(17,18)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane?
1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane has a molecular weight of 288.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methylbutan-2-yl)sulfonyladamantane is sourced from PubChem (CID 159849856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).