3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid

C11H10F3NO5S — CID 61492654

IUPAC3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid
SMILESO=C(CS(=O)(=O)c1cccc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)6-15-9(16)5-21(19,20)8-3-1-2-7(4-8)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyFNMRGHNCJPKDSG-UHFFFAOYSA-N
MW325.26 g/mol
LogP0.84
Rot. Bonds5

About 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid

3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid (PubChem CID 61492654) has the molecular formula C11H10F3NO5S and a molecular weight of 325.26 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid
PubChem CID61492654
Molecular FormulaC11H10F3NO5S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid
SMILESO=C(CS(=O)(=O)c1cccc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)6-15-9(16)5-21(19,20)8-3-1-2-7(4-8)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyFNMRGHNCJPKDSG-UHFFFAOYSA-N
XLogP0.84
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid (CID 61492654) is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid is O=C(CS(=O)(=O)c1cccc(C(=O)O)c1)NCC(F)(F)F.
What is the InChIKey of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is FNMRGHNCJPKDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5S/c12-11(13,14)6-15-9(16)5-21(19,20)8-3-1-2-7(4-8)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid?
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 325.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 61492654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).