1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C8H12F3NO5S2 — CID 87828209

IUPAC1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)C1CN(C(=O)C(F)(F)F)CC1S(C)(=O)=O
InChIInChI=1S/C8H12F3NO5S2/c1-18(14,15)5-3-12(7(13)8(9,10)11)4-6(5)19(2,16)17/h5-6H,3-4H2,1-2H3
InChIKeyUOSVBKJAQWXFHR-UHFFFAOYSA-N
MW323.31 g/mol
LogP-0.78
Rot. Bonds2

About 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87828209) has the molecular formula C8H12F3NO5S2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87828209
Molecular FormulaC8H12F3NO5S2
Molecular Weight323.31 g/mol
Exact Mass323.01
IUPAC Name1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)C1CN(C(=O)C(F)(F)F)CC1S(C)(=O)=O
InChIInChI=1S/C8H12F3NO5S2/c1-18(14,15)5-3-12(7(13)8(9,10)11)4-6(5)19(2,16)17/h5-6H,3-4H2,1-2H3
InChIKeyUOSVBKJAQWXFHR-UHFFFAOYSA-N
XLogP-0.78
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 87828209) is 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CS(=O)(=O)C1CN(C(=O)C(F)(F)F)CC1S(C)(=O)=O.
What is the InChIKey of 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is UOSVBKJAQWXFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO5S2/c1-18(14,15)5-3-12(7(13)8(9,10)11)4-6(5)19(2,16)17/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 323.31 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(methylsulfonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87828209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).