2,2-bis(trifluoromethylsulfonyl)acetic acid

C4H2F6O6S2 — CID 118448886

IUPAC2,2-bis(trifluoromethylsulfonyl)acetic acid
SMILESO=C(O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H2F6O6S2/c5-3(6,7)17(13,14)2(1(11)12)18(15,16)4(8,9)10/h2H,(H,11,12)
InChIKeyTXSKRTGJDOGYIV-UHFFFAOYSA-N
MW324.18 g/mol
LogP0.27
Rot. Bonds3

About 2,2-bis(trifluoromethylsulfonyl)acetic acid

2,2-bis(trifluoromethylsulfonyl)acetic acid (PubChem CID 118448886) has the molecular formula C4H2F6O6S2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2,2-bis(trifluoromethylsulfonyl)acetic acid.

Molecular Properties

Compound Name2,2-bis(trifluoromethylsulfonyl)acetic acid
PubChem CID118448886
Molecular FormulaC4H2F6O6S2
Molecular Weight324.18 g/mol
Exact Mass323.92
IUPAC Name2,2-bis(trifluoromethylsulfonyl)acetic acid
SMILESO=C(O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H2F6O6S2/c5-3(6,7)17(13,14)2(1(11)12)18(15,16)4(8,9)10/h2H,(H,11,12)
InChIKeyTXSKRTGJDOGYIV-UHFFFAOYSA-N
XLogP0.27
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(trifluoromethylsulfonyl)acetic acid?
The IUPAC name of 2,2-bis(trifluoromethylsulfonyl)acetic acid (CID 118448886) is 2,2-bis(trifluoromethylsulfonyl)acetic acid.
What is the SMILES notation for 2,2-bis(trifluoromethylsulfonyl)acetic acid?
The canonical SMILES for 2,2-bis(trifluoromethylsulfonyl)acetic acid is O=C(O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2-bis(trifluoromethylsulfonyl)acetic acid?
The InChIKey is TXSKRTGJDOGYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6O6S2/c5-3(6,7)17(13,14)2(1(11)12)18(15,16)4(8,9)10/h2H,(H,11,12).
What are the key properties of 2,2-bis(trifluoromethylsulfonyl)acetic acid?
2,2-bis(trifluoromethylsulfonyl)acetic acid has a molecular weight of 324.18 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(trifluoromethylsulfonyl)acetic acid is sourced from PubChem (CID 118448886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).