2-(trifluoromethylsulfonyl)propanoic acid

C4H5F3O4S — CID 43625013

IUPAC2-(trifluoromethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-2(3(8)9)12(10,11)4(5,6)7/h2H,1H3,(H,8,9)
InChIKeyNSRFPADYXWQOSS-UHFFFAOYSA-N
MW206.14 g/mol
LogP0.39
Rot. Bonds2

About 2-(trifluoromethylsulfonyl)propanoic acid

2-(trifluoromethylsulfonyl)propanoic acid (PubChem CID 43625013) has the molecular formula C4H5F3O4S and a molecular weight of 206.14 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)propanoic acid
PubChem CID43625013
Molecular FormulaC4H5F3O4S
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Name2-(trifluoromethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-2(3(8)9)12(10,11)4(5,6)7/h2H,1H3,(H,8,9)
InChIKeyNSRFPADYXWQOSS-UHFFFAOYSA-N
XLogP0.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)propanoic acid?
The IUPAC name of 2-(trifluoromethylsulfonyl)propanoic acid (CID 43625013) is 2-(trifluoromethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)propanoic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)propanoic acid?
The InChIKey is NSRFPADYXWQOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4S/c1-2(3(8)9)12(10,11)4(5,6)7/h2H,1H3,(H,8,9).
What are the key properties of 2-(trifluoromethylsulfonyl)propanoic acid?
2-(trifluoromethylsulfonyl)propanoic acid has a molecular weight of 206.14 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)propanoic acid is sourced from PubChem (CID 43625013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).