2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid

C8H12F3NO4S — CID 60917775

IUPAC2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)6-2-1-3-12(4-6)17(15,16)5-7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyDSIGAUYLZHODBQ-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.68
Rot. Bonds3

About 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid

2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid (PubChem CID 60917775) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid
PubChem CID60917775
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)6-2-1-3-12(4-6)17(15,16)5-7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyDSIGAUYLZHODBQ-UHFFFAOYSA-N
XLogP0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid (CID 60917775) is 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid is O=C(O)CS(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid?
The InChIKey is DSIGAUYLZHODBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)6-2-1-3-12(4-6)17(15,16)5-7(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid?
2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid has a molecular weight of 275.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 60917775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).