(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate

C10H9F3O5S — CID 101194457

IUPAC(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(C)c(C=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O5S/c1-6-3-8(17-2)9(4-7(6)5-14)18-19(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeyHVCMLOWQEMTCNN-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.04
Rot. Bonds4

About (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate

(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate (PubChem CID 101194457) has the molecular formula C10H9F3O5S and a molecular weight of 298.24 g/mol. Its IUPAC name is (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
PubChem CID101194457
Molecular FormulaC10H9F3O5S
Molecular Weight298.24 g/mol
Exact Mass298.01
IUPAC Name(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(C)c(C=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O5S/c1-6-3-8(17-2)9(4-7(6)5-14)18-19(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeyHVCMLOWQEMTCNN-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.04
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 (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate (CID 101194457) is (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate is COc1cc(C)c(C=O)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The InChIKey is HVCMLOWQEMTCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S/c1-6-3-8(17-2)9(4-7(6)5-14)18-19(15,16)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate?
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate has a molecular weight of 298.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 101194457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).