3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid

C12H13F3O4S — CID 106705682

IUPAC3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)S(=O)COCC(F)(F)F
InChIInChI=1S/C12H13F3O4S/c13-12(14,15)7-19-8-20(18)10(11(16)17)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)
InChIKeyZDWXCPVXHNGMIM-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.97
Rot. Bonds7

About 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid

3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid (PubChem CID 106705682) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid
PubChem CID106705682
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)S(=O)COCC(F)(F)F
InChIInChI=1S/C12H13F3O4S/c13-12(14,15)7-19-8-20(18)10(11(16)17)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)
InChIKeyZDWXCPVXHNGMIM-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60982355
2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
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3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
N-(1-amino-3-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212909
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
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2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
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2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
CID 54883315
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 97234377
2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid
CID 175943046
(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid;hydrochloride
CID 66764263

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid?
The IUPAC name of 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid (CID 106705682) is 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid?
The canonical SMILES for 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid is O=C(O)C(Cc1ccccc1)S(=O)COCC(F)(F)F.
What is the InChIKey of 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid?
The InChIKey is ZDWXCPVXHNGMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c13-12(14,15)7-19-8-20(18)10(11(16)17)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17).
What are the key properties of 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid?
3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid has a molecular weight of 310.29 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid is sourced from PubChem (CID 106705682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).