2-(trifluoromethylsulfonyl)acetic acid

C3H3F3O4S — CID 12590817

IUPAC2-(trifluoromethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H3F3O4S/c4-3(5,6)11(9,10)1-2(7)8/h1H2,(H,7,8)
InChIKeyFYXYSGFRHQVNCY-UHFFFAOYSA-N
MW192.11 g/mol
LogP0.01
Rot. Bonds2

About 2-(trifluoromethylsulfonyl)acetic acid

2-(trifluoromethylsulfonyl)acetic acid (PubChem CID 12590817) has the molecular formula C3H3F3O4S and a molecular weight of 192.11 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)acetic acid
PubChem CID12590817
Molecular FormulaC3H3F3O4S
Molecular Weight192.11 g/mol
Exact Mass191.97
IUPAC Name2-(trifluoromethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H3F3O4S/c4-3(5,6)11(9,10)1-2(7)8/h1H2,(H,7,8)
InChIKeyFYXYSGFRHQVNCY-UHFFFAOYSA-N
XLogP0.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.11
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)acetic acid?
The IUPAC name of 2-(trifluoromethylsulfonyl)acetic acid (CID 12590817) is 2-(trifluoromethylsulfonyl)acetic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)acetic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)acetic acid?
The InChIKey is FYXYSGFRHQVNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3O4S/c4-3(5,6)11(9,10)1-2(7)8/h1H2,(H,7,8).
What are the key properties of 2-(trifluoromethylsulfonyl)acetic acid?
2-(trifluoromethylsulfonyl)acetic acid has a molecular weight of 192.11 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)acetic acid is sourced from PubChem (CID 12590817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).