2-(3,3,3-trifluoropropylsulfinyl)propanoic acid

C6H9F3O3S — CID 64566150

IUPAC2-(3,3,3-trifluoropropylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O3S/c1-4(5(10)11)13(12)3-2-6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyYFGPSUJZOWHTPM-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.16
Rot. Bonds4

About 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid

2-(3,3,3-trifluoropropylsulfinyl)propanoic acid (PubChem CID 64566150) has the molecular formula C6H9F3O3S and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfinyl)propanoic acid
PubChem CID64566150
Molecular FormulaC6H9F3O3S
Molecular Weight218.20 g/mol
Exact Mass218.02
IUPAC Name2-(3,3,3-trifluoropropylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O3S/c1-4(5(10)11)13(12)3-2-6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyYFGPSUJZOWHTPM-UHFFFAOYSA-N
XLogP1.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid (CID 64566150) is 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid?
The InChIKey is YFGPSUJZOWHTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3S/c1-4(5(10)11)13(12)3-2-6(7,8)9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid?
2-(3,3,3-trifluoropropylsulfinyl)propanoic acid has a molecular weight of 218.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfinyl)propanoic acid is sourced from PubChem (CID 64566150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).