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

C12H14F3NO4S — CID 58673192

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

About [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate

[4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate (PubChem CID 58673192) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate
PubChem CID58673192
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name[4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate
SMILESCCN(CC)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C12H14F3NO4S/c1-3-16(4-2)10-5-6-11(9(7-10)8-17)20-21(18,19)12(13,14)15/h5-8H,3-4H2,1-2H3
InChIKeyTUTYKROUIUCLHG-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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Related Compounds

Methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate
CID 102193717
[5-(Diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 138969800
5-(Diethylamino)-2-hydroxybenzaldehyde
CID 12934647
1,1,1-trifluoro-N-(3-formyl-4-propan-2-yloxyphenyl)-N-methylmethanesulfonamide
CID 19696662
1,1,1-trifluoro-N-(3-formyl-4-methoxyphenyl)-N-methylmethanesulfonamide
CID 19696692
N-[3-formyl-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide
CID 19696713
(2-Acetyl-4-aminophenyl) trifluoromethanesulfonate
CID 89134861
ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate
CID 90207509
Tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
CID 135347855
4-[3-Acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid
CID 135347863
[5-(Diethylamino)-2-formylphenyl] trifluoromethanesulfonate
CID 138523479
4-(Diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde
CID 138529953

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate (CID 58673192) is [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate is CCN(CC)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1.
What is the InChIKey of [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate?
The InChIKey is TUTYKROUIUCLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-3-16(4-2)10-5-6-11(9(7-10)8-17)20-21(18,19)12(13,14)15/h5-8H,3-4H2,1-2H3.
What are the key properties of [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate?
[4-(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 [4-(diethylamino)-2-formylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58673192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).