[4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate

C19H23F3N2O3S — CID 23238463

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate
SMILESCCCCCCCCc1cnc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H23F3N2O3S/c1-2-3-4-5-6-7-8-15-13-23-18(24-14-15)16-9-11-17(12-10-16)27-28(25,26)19(20,21)22/h9-14H,2-8H2,1H3
InChIKeyCXCQDJGWAKEYDC-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.28
Rot. Bonds10

About [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate

[4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 23238463) has the molecular formula C19H23F3N2O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID23238463
Molecular FormulaC19H23F3N2O3S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate
SMILESCCCCCCCCc1cnc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H23F3N2O3S/c1-2-3-4-5-6-7-8-15-13-23-18(24-14-15)16-9-11-17(12-10-16)27-28(25,26)19(20,21)22/h9-14H,2-8H2,1H3
InChIKeyCXCQDJGWAKEYDC-UHFFFAOYSA-N
XLogP5.28
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate (CID 23238463) is [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate is CCCCCCCCc1cnc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)nc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is CXCQDJGWAKEYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3S/c1-2-3-4-5-6-7-8-15-13-23-18(24-14-15)16-9-11-17(12-10-16)27-28(25,26)19(20,21)22/h9-14H,2-8H2,1H3.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate?
[4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 416.47 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23238463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).