2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid

C11H11F3O5S — CID 69086288

IUPAC2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O5S/c1-10(2,9(15)16)20(17,18)8-5-3-4-7(6-8)19-11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKeyXKCHLXNGCYSXOW-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.22
Rot. Bonds4

About 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid

2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid (PubChem CID 69086288) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid
PubChem CID69086288
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Name2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O5S/c1-10(2,9(15)16)20(17,18)8-5-3-4-7(6-8)19-11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKeyXKCHLXNGCYSXOW-UHFFFAOYSA-N
XLogP2.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid?
The IUPAC name of 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid (CID 69086288) is 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid?
The InChIKey is XKCHLXNGCYSXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-10(2,9(15)16)20(17,18)8-5-3-4-7(6-8)19-11(12,13)14/h3-6H,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid?
2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid has a molecular weight of 312.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 69086288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).