[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate

C15H13F3O4S — CID 122380140

IUPAC[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(COCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C15H13F3O4S/c16-15(17,18)23(19,20)22-14-8-6-13(7-9-14)11-21-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyNWEMPLKXGLQVTJ-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.63
Rot. Bonds6

About [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate

[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate (PubChem CID 122380140) has the molecular formula C15H13F3O4S and a molecular weight of 346.33 g/mol. Its IUPAC name is [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
PubChem CID122380140
Molecular FormulaC15H13F3O4S
Molecular Weight346.33 g/mol
Exact Mass346.05
IUPAC Name[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(COCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C15H13F3O4S/c16-15(17,18)23(19,20)22-14-8-6-13(7-9-14)11-21-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyNWEMPLKXGLQVTJ-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.63
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-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate (CID 122380140) is [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(COCc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is NWEMPLKXGLQVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O4S/c16-15(17,18)23(19,20)22-14-8-6-13(7-9-14)11-21-10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate?
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 346.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122380140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).