4-(trifluoromethylsulfonyloxy)phthalic acid

C9H5F3O7S — CID 87855598

IUPAC4-(trifluoromethylsulfonyloxy)phthalic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H5F3O7S/c10-9(11,12)20(17,18)19-4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKeyUCIXSLLFGHWAKP-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.31
Rot. Bonds4

About 4-(trifluoromethylsulfonyloxy)phthalic acid

4-(trifluoromethylsulfonyloxy)phthalic acid (PubChem CID 87855598) has the molecular formula C9H5F3O7S and a molecular weight of 314.19 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)phthalic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)phthalic acid
PubChem CID87855598
Molecular FormulaC9H5F3O7S
Molecular Weight314.19 g/mol
Exact Mass313.97
IUPAC Name4-(trifluoromethylsulfonyloxy)phthalic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H5F3O7S/c10-9(11,12)20(17,18)19-4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKeyUCIXSLLFGHWAKP-UHFFFAOYSA-N
XLogP1.31
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 23090775
4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid
CID 134481667
4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid
CID 23168447
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
CID 22134873
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid
CID 71392583
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158621391
4-boronooxyphthalic acid
CID 142763487
4-(hydroxymethoxy)phthalic acid
CID 59987177

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyloxy)phthalic acid?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)phthalic acid (CID 87855598) is 4-(trifluoromethylsulfonyloxy)phthalic acid.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)phthalic acid?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)phthalic acid is O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)phthalic acid?
The InChIKey is UCIXSLLFGHWAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O7S/c10-9(11,12)20(17,18)19-4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 4-(trifluoromethylsulfonyloxy)phthalic acid?
4-(trifluoromethylsulfonyloxy)phthalic acid has a molecular weight of 314.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)phthalic acid is sourced from PubChem (CID 87855598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).