1-(trifluoromethylsulfonylmethyl)adamantane

C12H17F3O2S — CID 175373173

IUPAC1-(trifluoromethylsulfonylmethyl)adamantane
SMILESO=S(=O)(CC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C12H17F3O2S/c13-12(14,15)18(16,17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2
InChIKeySNKZHPGHZZBVHE-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.14
Rot. Bonds2

About 1-(trifluoromethylsulfonylmethyl)adamantane

1-(trifluoromethylsulfonylmethyl)adamantane (PubChem CID 175373173) has the molecular formula C12H17F3O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonylmethyl)adamantane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonylmethyl)adamantane
PubChem CID175373173
Molecular FormulaC12H17F3O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name1-(trifluoromethylsulfonylmethyl)adamantane
SMILESO=S(=O)(CC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C12H17F3O2S/c13-12(14,15)18(16,17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2
InChIKeySNKZHPGHZZBVHE-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonylmethyl)adamantane?
The IUPAC name of 1-(trifluoromethylsulfonylmethyl)adamantane (CID 175373173) is 1-(trifluoromethylsulfonylmethyl)adamantane.
What is the SMILES notation for 1-(trifluoromethylsulfonylmethyl)adamantane?
The canonical SMILES for 1-(trifluoromethylsulfonylmethyl)adamantane is O=S(=O)(CC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonylmethyl)adamantane?
The InChIKey is SNKZHPGHZZBVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2S/c13-12(14,15)18(16,17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2.
What are the key properties of 1-(trifluoromethylsulfonylmethyl)adamantane?
1-(trifluoromethylsulfonylmethyl)adamantane has a molecular weight of 282.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonylmethyl)adamantane is sourced from PubChem (CID 175373173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).