[5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate

C12H14F3NO4S — CID 138523479

IUPAC[5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate
SMILESCCN(CC)c1ccc(C=O)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4S/c1-3-16(4-2)10-6-5-9(8-17)11(7-10)20-21(18,19)12(13,14)15/h5-8H,3-4H2,1-2H3
InChIKeyDLPGAVAQGHGIKV-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.57
Rot. Bonds6

About [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate

[5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate (PubChem CID 138523479) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate
PubChem CID138523479
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name[5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate
SMILESCCN(CC)c1ccc(C=O)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4S/c1-3-16(4-2)10-6-5-9(8-17)11(7-10)20-21(18,19)12(13,14)15/h5-8H,3-4H2,1-2H3
InChIKeyDLPGAVAQGHGIKV-UHFFFAOYSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate?
The IUPAC name of [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate (CID 138523479) is [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate is CCN(CC)c1ccc(C=O)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate?
The InChIKey is DLPGAVAQGHGIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-3-16(4-2)10-6-5-9(8-17)11(7-10)20-21(18,19)12(13,14)15/h5-8H,3-4H2,1-2H3.
What are the key properties of [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate?
[5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate has a molecular weight of 325.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 138523479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).