(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate

C10H9F3O6S — CID 11045242

IUPAC(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(C=O)cc(OC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O6S/c1-17-7-3-6(5-14)4-8(18-2)9(7)19-20(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeySFRRQYFIDKRUCA-UHFFFAOYSA-N
MW314.24 g/mol
LogP1.74
Rot. Bonds5

About (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate

(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate (PubChem CID 11045242) has the molecular formula C10H9F3O6S and a molecular weight of 314.24 g/mol. Its IUPAC name is (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
PubChem CID11045242
Molecular FormulaC10H9F3O6S
Molecular Weight314.24 g/mol
Exact Mass314.01
IUPAC Name(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(C=O)cc(OC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O6S/c1-17-7-3-6(5-14)4-8(18-2)9(7)19-20(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeySFRRQYFIDKRUCA-UHFFFAOYSA-N
XLogP1.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 150516413
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
CID 118310853
3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid
CID 10711213
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde
CID 170440980
3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 87418752
3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde
CID 176508000

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate (CID 11045242) is (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate is COc1cc(C=O)cc(OC)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate?
The InChIKey is SFRRQYFIDKRUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O6S/c1-17-7-3-6(5-14)4-8(18-2)9(7)19-20(15,16)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate?
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate has a molecular weight of 314.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11045242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).