[4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate

C25H26F3NO3S — CID 18795252

IUPAC[4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)cn1
InChIInChI=1S/C25H26F3NO3S/c1-2-3-4-5-6-7-23-15-12-22(18-29-23)21-10-8-19(9-11-21)20-13-16-24(17-14-20)32-33(30,31)25(26,27)28/h8-18H,2-7H2,1H3
InChIKeyKRXIUOJBWFCXKD-UHFFFAOYSA-N
MW477.55 g/mol
LogP7.16
Rot. Bonds10

About [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate

[4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 18795252) has the molecular formula C25H26F3NO3S and a molecular weight of 477.55 g/mol. Its IUPAC name is [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID18795252
Molecular FormulaC25H26F3NO3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name[4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)cn1
InChIInChI=1S/C25H26F3NO3S/c1-2-3-4-5-6-7-23-15-12-22(18-29-23)21-10-8-19(9-11-21)20-13-16-24(17-14-20)32-33(30,31)25(26,27)28/h8-18H,2-7H2,1H3
InChIKeyKRXIUOJBWFCXKD-UHFFFAOYSA-N
XLogP7.16
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate (CID 18795252) is [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate is CCCCCCCc1ccc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)cn1.
What is the InChIKey of [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KRXIUOJBWFCXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-2-3-4-5-6-7-23-15-12-22(18-29-23)21-10-8-19(9-11-21)20-13-16-24(17-14-20)32-33(30,31)25(26,27)28/h8-18H,2-7H2,1H3.
What are the key properties of [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate?
[4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 477.55 g/mol, XLogP of 7.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-heptyl-3-pyridinyl)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18795252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).