(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate

C8H3F5O4S — CID 122583120

IUPAC(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C8H3F5O4S/c9-6-1-4(2-7(10)5(6)3-14)17-18(15,16)8(11,12)13/h1-3H
InChIKeyNBBXYVNEAPPDQO-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.01
Rot. Bonds3

About (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate

(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate (PubChem CID 122583120) has the molecular formula C8H3F5O4S and a molecular weight of 290.17 g/mol. Its IUPAC name is (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
PubChem CID122583120
Molecular FormulaC8H3F5O4S
Molecular Weight290.17 g/mol
Exact Mass289.97
IUPAC Name(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C8H3F5O4S/c9-6-1-4(2-7(10)5(6)3-14)17-18(15,16)8(11,12)13/h1-3H
InChIKeyNBBXYVNEAPPDQO-UHFFFAOYSA-N
XLogP2.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.01
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'}

Analyze (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate (CID 122583120) is (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate is O=Cc1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate?
The InChIKey is NBBXYVNEAPPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O4S/c9-6-1-4(2-7(10)5(6)3-14)17-18(15,16)8(11,12)13/h1-3H.
What are the key properties of (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate?
(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate has a molecular weight of 290.17 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122583120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).