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

C13H18F4O2S — CID 167691326

IUPAC1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane
SMILESCS(=O)(=O)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F4O2S/c1-20(18,19)13(16,17)12(14,15)11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3
InChIKeyKJIAITMXSSEPKI-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.48
Rot. Bonds3

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

1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane (PubChem CID 167691326) has the molecular formula C13H18F4O2S and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane.

Molecular Properties

Compound Name1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane
PubChem CID167691326
Molecular FormulaC13H18F4O2S
Molecular Weight314.34 g/mol
Exact Mass314.10
IUPAC Name1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane
SMILESCS(=O)(=O)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F4O2S/c1-20(18,19)13(16,17)12(14,15)11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3
InChIKeyKJIAITMXSSEPKI-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane?
The IUPAC name of 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane (CID 167691326) is 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane.
What is the SMILES notation for 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane?
The canonical SMILES for 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane is CS(=O)(=O)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane?
The InChIKey is KJIAITMXSSEPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4O2S/c1-20(18,19)13(16,17)12(14,15)11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3.
What are the key properties of 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane?
1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane has a molecular weight of 314.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)adamantane is sourced from PubChem (CID 167691326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).