3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid

C5H7F3O3S — CID 80997534

IUPAC3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid
SMILESCS(=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-12(11)2-3(4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyBWWGUGXRGSZDQC-UHFFFAOYSA-N
MW204.17 g/mol
LogP0.63
Rot. Bonds3

About 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid

3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid (PubChem CID 80997534) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid
PubChem CID80997534
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Name3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid
SMILESCS(=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-12(11)2-3(4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyBWWGUGXRGSZDQC-UHFFFAOYSA-N
XLogP0.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid (CID 80997534) is 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid is CS(=O)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid?
The InChIKey is BWWGUGXRGSZDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S/c1-12(11)2-3(4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10).
What are the key properties of 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid?
3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid has a molecular weight of 204.17 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid is sourced from PubChem (CID 80997534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).