(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde

C21H23F3O6S — CID 159755252

IUPAC(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde
SMILESCCc1cc(C)cc(O)c1C=O.CCc1cc(C)cc(OS(=O)(=O)C(F)(F)F)c1C=O
InChIInChI=1S/C11H11F3O4S.C10H12O2/c1-3-8-4-7(2)5-10(9(8)6-15)18-19(16,17)11(12,13)14;1-3-8-4-7(2)5-10(12)9(8)6-11/h4-6H,3H2,1-2H3;4-6,12H,3H2,1-2H3
InChIKeyNEEFJQAFBPUKKD-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.67
Rot. Bonds6

About (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde

(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde (PubChem CID 159755252) has the molecular formula C21H23F3O6S and a molecular weight of 460.47 g/mol. Its IUPAC name is (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde.

Molecular Properties

Compound Name(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde
PubChem CID159755252
Molecular FormulaC21H23F3O6S
Molecular Weight460.47 g/mol
Exact Mass460.12
IUPAC Name(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde
SMILESCCc1cc(C)cc(O)c1C=O.CCc1cc(C)cc(OS(=O)(=O)C(F)(F)F)c1C=O
InChIInChI=1S/C11H11F3O4S.C10H12O2/c1-3-8-4-7(2)5-10(9(8)6-15)18-19(16,17)11(12,13)14;1-3-8-4-7(2)5-10(12)9(8)6-11/h4-6H,3H2,1-2H3;4-6,12H,3H2,1-2H3
InChIKeyNEEFJQAFBPUKKD-UHFFFAOYSA-N
XLogP4.67
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde?
The IUPAC name of (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde (CID 159755252) is (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde.
What is the SMILES notation for (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde?
The canonical SMILES for (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde is CCc1cc(C)cc(O)c1C=O.CCc1cc(C)cc(OS(=O)(=O)C(F)(F)F)c1C=O.
What is the InChIKey of (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde?
The InChIKey is NEEFJQAFBPUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S.C10H12O2/c1-3-8-4-7(2)5-10(9(8)6-15)18-19(16,17)11(12,13)14;1-3-8-4-7(2)5-10(12)9(8)6-11/h4-6H,3H2,1-2H3;4-6,12H,3H2,1-2H3.
What are the key properties of (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde?
(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde has a molecular weight of 460.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde is sourced from PubChem (CID 159755252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).