[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate

C19H14F3NO4S — CID 89286436

IUPAC[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1)C(F)(F)F
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)28(25,26)27-16-10-6-14(7-11-16)18(17-3-1-2-12-23-17)13-4-8-15(24)9-5-13/h1-12,18,24H
InChIKeyKSMSTRDTFBJVCX-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.20
Rot. Bonds5

About [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate

[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate (PubChem CID 89286436) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate
PubChem CID89286436
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1)C(F)(F)F
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)28(25,26)27-16-10-6-14(7-11-16)18(17-3-1-2-12-23-17)13-4-8-15(24)9-5-13/h1-12,18,24H
InChIKeyKSMSTRDTFBJVCX-UHFFFAOYSA-N
XLogP4.20
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate (CID 89286436) is [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1)C(F)(F)F.
What is the InChIKey of [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KSMSTRDTFBJVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c20-19(21,22)28(25,26)27-16-10-6-14(7-11-16)18(17-3-1-2-12-23-17)13-4-8-15(24)9-5-13/h1-12,18,24H.
What are the key properties of [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate?
[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 409.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89286436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).