2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid

C7H11F3O4S — CID 105355643

IUPAC2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)CCOC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-2-5(6(11)12)15(13)4-3-14-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyKTUDABUNHKUWRW-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.13
Rot. Bonds6

About 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid

2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid (PubChem CID 105355643) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid
PubChem CID105355643
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)CCOC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-2-5(6(11)12)15(13)4-3-14-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyKTUDABUNHKUWRW-UHFFFAOYSA-N
XLogP1.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-propylsulfinylbutanoic acid
CID 61304744
2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid
CID 105355540
2-octylsulfinylbutanoic acid
CID 105355416
2-(3-ethylsulfonylpropylsulfinyl)butanoic acid
CID 105355506
2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
CID 105355513
2-(difluoromethylsulfinyl)butanoic acid
CID 105355652
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid
CID 105355710
2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
CID 153344560
2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide
CID 88872116
2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913266
2-methyl-3-[2-(trifluoromethoxy)ethylsulfinyl]propan-1-amine
CID 81202273
2-(3-methylbutylsulfinyl)pentanoic acid
CID 107753421

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid?
The IUPAC name of 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid (CID 105355643) is 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid?
The canonical SMILES for 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)CCOC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid?
The InChIKey is KTUDABUNHKUWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-2-5(6(11)12)15(13)4-3-14-7(8,9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid?
2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid has a molecular weight of 248.22 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 105355643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).