2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid

C7H11F3O5S — CID 81229414

IUPAC2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C7H11F3O5S/c1-6(2,5(11)12)16(13,14)4-3-15-7(8,9)10/h3-4H2,1-2H3,(H,11,12)
InChIKeyPJQYNYWVTPELCL-UHFFFAOYSA-N
MW264.22 g/mol
LogP0.80
Rot. Bonds5

About 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid

2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid (PubChem CID 81229414) has the molecular formula C7H11F3O5S and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid
PubChem CID81229414
Molecular FormulaC7H11F3O5S
Molecular Weight264.22 g/mol
Exact Mass264.03
IUPAC Name2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C7H11F3O5S/c1-6(2,5(11)12)16(13,14)4-3-15-7(8,9)10/h3-4H2,1-2H3,(H,11,12)
InChIKeyPJQYNYWVTPELCL-UHFFFAOYSA-N
XLogP0.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid
CID 82180555
2-(2-aminoethylsulfonyl)-2-methylpropanoic acid
CID 82180040
5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid
CID 82182721
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211
2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
CID 81229811
2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
CID 106725039
3-(trifluoromethoxy)propane-1-sulfonic acid
CID 152623233
2-[2-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826
2-methyl-2-prop-2-enylsulfonylpropanoic acid
CID 82180724
3-(trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid
CID 102939650
2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid
CID 81229830

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid (CID 81229414) is 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid is CC(C)(C(=O)O)S(=O)(=O)CCOC(F)(F)F.
What is the InChIKey of 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid?
The InChIKey is PJQYNYWVTPELCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O5S/c1-6(2,5(11)12)16(13,14)4-3-15-7(8,9)10/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid?
2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid has a molecular weight of 264.22 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 81229414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).