(2-chloro-4-formylphenyl) trifluoromethanesulfonate

C8H4ClF3O4S — CID 16719446

IUPAC(2-chloro-4-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H4ClF3O4S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-4H
InChIKeyHHKQCFPEKNHWQN-UHFFFAOYSA-N
MW288.63 g/mol
LogP2.38
Rot. Bonds3

About (2-chloro-4-formylphenyl) trifluoromethanesulfonate

(2-chloro-4-formylphenyl) trifluoromethanesulfonate (PubChem CID 16719446) has the molecular formula C8H4ClF3O4S and a molecular weight of 288.63 g/mol. Its IUPAC name is (2-chloro-4-formylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-formylphenyl) trifluoromethanesulfonate
PubChem CID16719446
Molecular FormulaC8H4ClF3O4S
Molecular Weight288.63 g/mol
Exact Mass287.95
IUPAC Name(2-chloro-4-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H4ClF3O4S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-4H
InChIKeyHHKQCFPEKNHWQN-UHFFFAOYSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.63
LogP ≤ 52.38
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-chloro-4-formylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-4-formylphenyl) trifluoromethanesulfonate (CID 16719446) is (2-chloro-4-formylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-4-formylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-4-formylphenyl) trifluoromethanesulfonate is O=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of (2-chloro-4-formylphenyl) trifluoromethanesulfonate?
The InChIKey is HHKQCFPEKNHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O4S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-4H.
What are the key properties of (2-chloro-4-formylphenyl) trifluoromethanesulfonate?
(2-chloro-4-formylphenyl) trifluoromethanesulfonate has a molecular weight of 288.63 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-formylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 16719446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).