2-(2,2-difluoroethylsulfonyl)acetic acid

C4H6F2O4S — CID 60921768

IUPAC2-(2,2-difluoroethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CC(F)F
InChIInChI=1S/C4H6F2O4S/c5-3(6)1-11(9,10)2-4(7)8/h3H,1-2H2,(H,7,8)
InChIKeyRJPIQECPLXVXBC-UHFFFAOYSA-N
MW188.15 g/mol
LogP-0.25
Rot. Bonds4

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

2-(2,2-difluoroethylsulfonyl)acetic acid (PubChem CID 60921768) has the molecular formula C4H6F2O4S and a molecular weight of 188.15 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfonyl)acetic acid
PubChem CID60921768
Molecular FormulaC4H6F2O4S
Molecular Weight188.15 g/mol
Exact Mass188.00
IUPAC Name2-(2,2-difluoroethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CC(F)F
InChIInChI=1S/C4H6F2O4S/c5-3(6)1-11(9,10)2-4(7)8/h3H,1-2H2,(H,7,8)
InChIKeyRJPIQECPLXVXBC-UHFFFAOYSA-N
XLogP-0.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfonyl)acetic acid?
The IUPAC name of 2-(2,2-difluoroethylsulfonyl)acetic acid (CID 60921768) is 2-(2,2-difluoroethylsulfonyl)acetic acid.
What is the SMILES notation for 2-(2,2-difluoroethylsulfonyl)acetic acid?
The canonical SMILES for 2-(2,2-difluoroethylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethylsulfonyl)acetic acid?
The InChIKey is RJPIQECPLXVXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O4S/c5-3(6)1-11(9,10)2-4(7)8/h3H,1-2H2,(H,7,8).
What are the key properties of 2-(2,2-difluoroethylsulfonyl)acetic acid?
2-(2,2-difluoroethylsulfonyl)acetic acid has a molecular weight of 188.15 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfonyl)acetic acid is sourced from PubChem (CID 60921768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).