(2-formylphenyl) trifluoromethanesulfonate

C8H5F3O4S — CID 11219000

IUPAC(2-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H5F3O4S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-5H
InChIKeyDWTAZJSYFAKJJA-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.73
Rot. Bonds3

About (2-formylphenyl) trifluoromethanesulfonate

(2-formylphenyl) trifluoromethanesulfonate (PubChem CID 11219000) has the molecular formula C8H5F3O4S and a molecular weight of 254.19 g/mol. Its IUPAC name is (2-formylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-formylphenyl) trifluoromethanesulfonate
PubChem CID11219000
Molecular FormulaC8H5F3O4S
Molecular Weight254.19 g/mol
Exact Mass253.99
IUPAC Name(2-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H5F3O4S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-5H
InChIKeyDWTAZJSYFAKJJA-UHFFFAOYSA-N
XLogP1.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-formylphenyl) trifluoromethanesulfonate (CID 11219000) is (2-formylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-formylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-formylphenyl) trifluoromethanesulfonate is O=Cc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-formylphenyl) trifluoromethanesulfonate?
The InChIKey is DWTAZJSYFAKJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-5H.
What are the key properties of (2-formylphenyl) trifluoromethanesulfonate?
(2-formylphenyl) trifluoromethanesulfonate has a molecular weight of 254.19 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11219000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).