2-(4,4,4-trifluorobutylsulfinyl)propanoic acid

C7H11F3O3S — CID 115517790

IUPAC2-(4,4,4-trifluorobutylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCCC(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-5(6(11)12)14(13)4-2-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyVKYDITNBXNKDKR-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.55
Rot. Bonds5

About 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid

2-(4,4,4-trifluorobutylsulfinyl)propanoic acid (PubChem CID 115517790) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfinyl)propanoic acid
PubChem CID115517790
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name2-(4,4,4-trifluorobutylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCCC(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-5(6(11)12)14(13)4-2-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyVKYDITNBXNKDKR-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
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6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
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2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
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(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
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2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid (CID 115517790) is 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid?
The InChIKey is VKYDITNBXNKDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-5(6(11)12)14(13)4-2-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid?
2-(4,4,4-trifluorobutylsulfinyl)propanoic acid has a molecular weight of 232.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfinyl)propanoic acid is sourced from PubChem (CID 115517790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).