3-(3,3,3-trifluoropropylsulfonyl)propanoic acid

C6H9F3O4S — CID 64555244

IUPAC3-(3,3,3-trifluoropropylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)2-4-14(12,13)3-1-5(10)11/h1-4H2,(H,10,11)
InChIKeyFTHRJQNFESLACH-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.83
Rot. Bonds5

About 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid

3-(3,3,3-trifluoropropylsulfonyl)propanoic acid (PubChem CID 64555244) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylsulfonyl)propanoic acid
PubChem CID64555244
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name3-(3,3,3-trifluoropropylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)2-4-14(12,13)3-1-5(10)11/h1-4H2,(H,10,11)
InChIKeyFTHRJQNFESLACH-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The IUPAC name of 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid (CID 64555244) is 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The canonical SMILES for 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The InChIKey is FTHRJQNFESLACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c7-6(8,9)2-4-14(12,13)3-1-5(10)11/h1-4H2,(H,10,11).
What are the key properties of 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
3-(3,3,3-trifluoropropylsulfonyl)propanoic acid has a molecular weight of 234.19 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylsulfonyl)propanoic acid is sourced from PubChem (CID 64555244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).