2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid

C12H9F3O7S — CID 170261722

IUPAC2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid
SMILESO=C(O)CC(C(=O)C(=O)O)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H9F3O7S/c13-12(14,15)23(21,22)7-3-1-2-6(4-7)8(5-9(16)17)10(18)11(19)20/h1-4,8H,5H2,(H,16,17)(H,19,20)
InChIKeyGQDKHBYSDZBYNP-UHFFFAOYSA-N
MW354.26 g/mol
LogP1.19
Rot. Bonds6

About 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid

2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid (PubChem CID 170261722) has the molecular formula C12H9F3O7S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid.

Molecular Properties

Compound Name2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid
PubChem CID170261722
Molecular FormulaC12H9F3O7S
Molecular Weight354.26 g/mol
Exact Mass354.00
IUPAC Name2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid
SMILESO=C(O)CC(C(=O)C(=O)O)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H9F3O7S/c13-12(14,15)23(21,22)7-3-1-2-6(4-7)8(5-9(16)17)10(18)11(19)20/h1-4,8H,5H2,(H,16,17)(H,19,20)
InChIKeyGQDKHBYSDZBYNP-UHFFFAOYSA-N
XLogP1.19
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid?
The IUPAC name of 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid (CID 170261722) is 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid.
What is the SMILES notation for 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid?
The canonical SMILES for 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid is O=C(O)CC(C(=O)C(=O)O)c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid?
The InChIKey is GQDKHBYSDZBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O7S/c13-12(14,15)23(21,22)7-3-1-2-6(4-7)8(5-9(16)17)10(18)11(19)20/h1-4,8H,5H2,(H,16,17)(H,19,20).
What are the key properties of 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid?
2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid has a molecular weight of 354.26 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid is sourced from PubChem (CID 170261722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).