3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate

C26H22F6O5S — CID 87418752

IUPAC3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C=O)cc(C)c1-c1ccc(C(F)(F)F)cc1.Cc1cc(C=O)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3O.C10H9F3O4S/c1-10-7-12(9-20)8-11(2)15(10)13-3-5-14(6-4-13)16(17,18)19;1-6-3-8(5-14)4-7(2)9(6)17-18(15,16)10(11,12)13/h3-9H,1-2H3;3-5H,1-2H3
InChIKeyVCNJBLQZJQTQOD-UHFFFAOYSA-N
MW560.51 g/mol
LogP7.15
Rot. Bonds5

About 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate

3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 87418752) has the molecular formula C26H22F6O5S and a molecular weight of 560.51 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate
PubChem CID87418752
Molecular FormulaC26H22F6O5S
Molecular Weight560.51 g/mol
Exact Mass560.11
IUPAC Name3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C=O)cc(C)c1-c1ccc(C(F)(F)F)cc1.Cc1cc(C=O)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3O.C10H9F3O4S/c1-10-7-12(9-20)8-11(2)15(10)13-3-5-14(6-4-13)16(17,18)19;1-6-3-8(5-14)4-7(2)9(6)17-18(15,16)10(11,12)13/h3-9H,1-2H3;3-5H,1-2H3
InChIKeyVCNJBLQZJQTQOD-UHFFFAOYSA-N
XLogP7.15
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 57.15
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 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate (CID 87418752) is 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate is Cc1cc(C=O)cc(C)c1-c1ccc(C(F)(F)F)cc1.Cc1cc(C=O)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is VCNJBLQZJQTQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O.C10H9F3O4S/c1-10-7-12(9-20)8-11(2)15(10)13-3-5-14(6-4-13)16(17,18)19;1-6-3-8(5-14)4-7(2)9(6)17-18(15,16)10(11,12)13/h3-9H,1-2H3;3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate?
3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate has a molecular weight of 560.51 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 87418752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).