2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid

C13H11F3O9S — CID 22079388

IUPAC2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
SMILESCc1ccc(S(=O)(=O)OC(C(=O)O)C(OC(=O)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C13H11F3O9S/c1-6-2-4-7(5-3-6)26(22,23)25-9(11(19)20)8(10(17)18)24-12(21)13(14,15)16/h2-5,8-9H,1H3,(H,17,18)(H,19,20)
InChIKeyWXLICRJHUZMVGA-UHFFFAOYSA-N
MW400.28 g/mol
LogP0.71
Rot. Bonds7

About 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid

2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid (PubChem CID 22079388) has the molecular formula C13H11F3O9S and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
PubChem CID22079388
Molecular FormulaC13H11F3O9S
Molecular Weight400.28 g/mol
Exact Mass400.01
IUPAC Name2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
SMILESCc1ccc(S(=O)(=O)OC(C(=O)O)C(OC(=O)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C13H11F3O9S/c1-6-2-4-7(5-3-6)26(22,23)25-9(11(19)20)8(10(17)18)24-12(21)13(14,15)16/h2-5,8-9H,1H3,(H,17,18)(H,19,20)
InChIKeyWXLICRJHUZMVGA-UHFFFAOYSA-N
XLogP0.71
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid (CID 22079388) is 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid is Cc1ccc(S(=O)(=O)OC(C(=O)O)C(OC(=O)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid?
The InChIKey is WXLICRJHUZMVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O9S/c1-6-2-4-7(5-3-6)26(22,23)25-9(11(19)20)8(10(17)18)24-12(21)13(14,15)16/h2-5,8-9H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid?
2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid has a molecular weight of 400.28 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid is sourced from PubChem (CID 22079388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).