[2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate

C16H13F3O5S — CID 58292753

IUPAC[2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate
SMILESCc1cccc(Oc2cc(C)c(C=O)c(OS(=O)(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3O5S/c1-10-4-3-5-12(6-10)23-13-7-11(2)14(9-20)15(8-13)24-25(21,22)16(17,18)19/h3-9H,1-2H3
InChIKeyRKDSDFBLGQSSFH-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.14
Rot. Bonds5

About [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate

[2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate (PubChem CID 58292753) has the molecular formula C16H13F3O5S and a molecular weight of 374.34 g/mol. Its IUPAC name is [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate
PubChem CID58292753
Molecular FormulaC16H13F3O5S
Molecular Weight374.34 g/mol
Exact Mass374.04
IUPAC Name[2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate
SMILESCc1cccc(Oc2cc(C)c(C=O)c(OS(=O)(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3O5S/c1-10-4-3-5-12(6-10)23-13-7-11(2)14(9-20)15(8-13)24-25(21,22)16(17,18)19/h3-9H,1-2H3
InChIKeyRKDSDFBLGQSSFH-UHFFFAOYSA-N
XLogP4.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.14
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 [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate (CID 58292753) is [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate is Cc1cccc(Oc2cc(C)c(C=O)c(OS(=O)(=O)C(F)(F)F)c2)c1.
What is the InChIKey of [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate?
The InChIKey is RKDSDFBLGQSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5S/c1-10-4-3-5-12(6-10)23-13-7-11(2)14(9-20)15(8-13)24-25(21,22)16(17,18)19/h3-9H,1-2H3.
What are the key properties of [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate?
[2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate has a molecular weight of 374.34 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-3-methyl-5-(3-methylphenoxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58292753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).