[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate

C14H11F3O4S — CID 87448118

IUPAC[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H11F3O4S/c1-20-11-8-6-10(7-9-11)12-4-2-3-5-13(12)21-22(18,19)14(15,16)17/h2-9H,1H3
InChIKeyHYPWKEBAXMKEQD-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.59
Rot. Bonds4

About [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate

[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 87448118) has the molecular formula C14H11F3O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate
PubChem CID87448118
Molecular FormulaC14H11F3O4S
Molecular Weight332.30 g/mol
Exact Mass332.03
IUPAC Name[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H11F3O4S/c1-20-11-8-6-10(7-9-11)12-4-2-3-5-13(12)21-22(18,19)14(15,16)17/h2-9H,1H3
InChIKeyHYPWKEBAXMKEQD-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate (CID 87448118) is [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate is COc1ccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is HYPWKEBAXMKEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4S/c1-20-11-8-6-10(7-9-11)12-4-2-3-5-13(12)21-22(18,19)14(15,16)17/h2-9H,1H3.
What are the key properties of [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate?
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 332.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87448118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).