1-(2,2-difluoro-2-methylsulfonylethyl)adamantane

C13H20F2O2S — CID 167691325

IUPAC1-(2,2-difluoro-2-methylsulfonylethyl)adamantane
SMILESCS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20F2O2S/c1-18(16,17)13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyUFXUILUPVAJIOM-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.23
Rot. Bonds3

About 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane

1-(2,2-difluoro-2-methylsulfonylethyl)adamantane (PubChem CID 167691325) has the molecular formula C13H20F2O2S and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane.

Molecular Properties

Compound Name1-(2,2-difluoro-2-methylsulfonylethyl)adamantane
PubChem CID167691325
Molecular FormulaC13H20F2O2S
Molecular Weight278.36 g/mol
Exact Mass278.12
IUPAC Name1-(2,2-difluoro-2-methylsulfonylethyl)adamantane
SMILESCS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20F2O2S/c1-18(16,17)13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyUFXUILUPVAJIOM-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane?
The IUPAC name of 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane (CID 167691325) is 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane.
What is the SMILES notation for 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane?
The canonical SMILES for 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane is CS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane?
The InChIKey is UFXUILUPVAJIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O2S/c1-18(16,17)13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane?
1-(2,2-difluoro-2-methylsulfonylethyl)adamantane has a molecular weight of 278.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-methylsulfonylethyl)adamantane is sourced from PubChem (CID 167691325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).