[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride

C7H9ClF3NO3S — CID 83671411

IUPAC[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C(N1CCC(CS(=O)(=O)Cl)C1)C(F)(F)F
InChIInChI=1S/C7H9ClF3NO3S/c8-16(14,15)4-5-1-2-12(3-5)6(13)7(9,10)11/h5H,1-4H2
InChIKeyXHTKGIMVVDKOPI-UHFFFAOYSA-N
MW279.67 g/mol
LogP0.97
Rot. Bonds2

About [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride

[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 83671411) has the molecular formula C7H9ClF3NO3S and a molecular weight of 279.67 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID83671411
Molecular FormulaC7H9ClF3NO3S
Molecular Weight279.67 g/mol
Exact Mass278.99
IUPAC Name[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C(N1CCC(CS(=O)(=O)Cl)C1)C(F)(F)F
InChIInChI=1S/C7H9ClF3NO3S/c8-16(14,15)4-5-1-2-12(3-5)6(13)7(9,10)11/h5H,1-4H2
InChIKeyXHTKGIMVVDKOPI-UHFFFAOYSA-N
XLogP0.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride (CID 83671411) is [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride is O=C(N1CCC(CS(=O)(=O)Cl)C1)C(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is XHTKGIMVVDKOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3NO3S/c8-16(14,15)4-5-1-2-12(3-5)6(13)7(9,10)11/h5H,1-4H2.
What are the key properties of [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 279.67 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 83671411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).