(4-phenylmethoxyphenyl) trifluoromethanesulfonate

C14H11F3O4S — CID 18788594

IUPAC(4-phenylmethoxyphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C14H11F3O4S/c15-14(16,17)22(18,19)21-13-8-6-12(7-9-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyJNGAGLHHYOYQKN-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.49
Rot. Bonds5

About (4-phenylmethoxyphenyl) trifluoromethanesulfonate

(4-phenylmethoxyphenyl) trifluoromethanesulfonate (PubChem CID 18788594) has the molecular formula C14H11F3O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) trifluoromethanesulfonate
PubChem CID18788594
Molecular FormulaC14H11F3O4S
Molecular Weight332.30 g/mol
Exact Mass332.03
IUPAC Name(4-phenylmethoxyphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C14H11F3O4S/c15-14(16,17)22(18,19)21-13-8-6-12(7-9-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyJNGAGLHHYOYQKN-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.49
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 (4-phenylmethoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-phenylmethoxyphenyl) trifluoromethanesulfonate (CID 18788594) is (4-phenylmethoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-phenylmethoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-phenylmethoxyphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(OCc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (4-phenylmethoxyphenyl) trifluoromethanesulfonate?
The InChIKey is JNGAGLHHYOYQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4S/c15-14(16,17)22(18,19)21-13-8-6-12(7-9-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (4-phenylmethoxyphenyl) trifluoromethanesulfonate?
(4-phenylmethoxyphenyl) trifluoromethanesulfonate has a molecular weight of 332.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 18788594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).