(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate

C10H9F3O4S — CID 101194455

IUPAC(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C)c(OS(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C10H9F3O4S/c1-6-3-7(2)9(4-8(6)5-14)17-18(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeyPVYJCDUVFYKGBY-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.34
Rot. Bonds3

About (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate

(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 101194455) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
PubChem CID101194455
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C)c(OS(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C10H9F3O4S/c1-6-3-7(2)9(4-8(6)5-14)17-18(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeyPVYJCDUVFYKGBY-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate (CID 101194455) is (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate is Cc1cc(C)c(OS(=O)(=O)C(F)(F)F)cc1C=O.
What is the InChIKey of (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is PVYJCDUVFYKGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-6-3-7(2)9(4-8(6)5-14)17-18(15,16)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate?
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate has a molecular weight of 282.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 101194455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).