2-(2,2,2-trifluoroethylsulfonyl)acetic acid

C4H5F3O4S — CID 20574043

IUPAC2-(2,2,2-trifluoroethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H5F3O4S/c5-4(6,7)2-12(10,11)1-3(8)9/h1-2H2,(H,8,9)
InChIKeyFIULQBJUTSDMEI-UHFFFAOYSA-N
MW206.14 g/mol
LogP0.05
Rot. Bonds3

About 2-(2,2,2-trifluoroethylsulfonyl)acetic acid

2-(2,2,2-trifluoroethylsulfonyl)acetic acid (PubChem CID 20574043) has the molecular formula C4H5F3O4S and a molecular weight of 206.14 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfonyl)acetic acid
PubChem CID20574043
Molecular FormulaC4H5F3O4S
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Name2-(2,2,2-trifluoroethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H5F3O4S/c5-4(6,7)2-12(10,11)1-3(8)9/h1-2H2,(H,8,9)
InChIKeyFIULQBJUTSDMEI-UHFFFAOYSA-N
XLogP0.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sulfonyldiacetic acid
CID 261524
2-Trifluoromethanesulfonylacetic acid
CID 12590817
2-(2,2,2-Trifluoroethanesulfinyl)acetic acid
CID 20574023
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798
FT-sulfone; C6H9F3O4S
CID 64555244
2-(2,2-Difluoroethanesulfonyl)acetic acid
CID 60921768
2,2-Bis(trifluoromethylsulfonyl)acetic acid
CID 118448886
2:2 Fluorotelomersulfonyl propanoic acid
CID 163324026
2-(1,2,2-Trifluoroethylsulfonyl)acetic acid
CID 20368666
2-(1,2,2-Trifluoroethylsulfinyl)acetic acid
CID 20368670
Methyl (2,2,2-trifluoroethanesulfonyl)acetate
CID 21250073

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfonyl)acetic acid?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfonyl)acetic acid (CID 20574043) is 2-(2,2,2-trifluoroethylsulfonyl)acetic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfonyl)acetic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfonyl)acetic acid?
The InChIKey is FIULQBJUTSDMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4S/c5-4(6,7)2-12(10,11)1-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 2-(2,2,2-trifluoroethylsulfonyl)acetic acid?
2-(2,2,2-trifluoroethylsulfonyl)acetic acid has a molecular weight of 206.14 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfonyl)acetic acid is sourced from PubChem (CID 20574043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).