[6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate

C26H30F3NO3S — CID 54058380

IUPAC[6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCCCCCCc1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)nc1
InChIInChI=1S/C26H30F3NO3S/c1-2-3-4-5-6-7-8-9-10-20-11-16-25(30-19-20)23-13-12-22-18-24(15-14-21(22)17-23)33-34(31,32)26(27,28)29/h11-19H,2-10H2,1H3
InChIKeyLXWZONFJPGXGEM-UHFFFAOYSA-N
MW493.59 g/mol
LogP7.81
Rot. Bonds12

About [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate

[6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 54058380) has the molecular formula C26H30F3NO3S and a molecular weight of 493.59 g/mol. Its IUPAC name is [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID54058380
Molecular FormulaC26H30F3NO3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name[6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCCCCCCc1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)nc1
InChIInChI=1S/C26H30F3NO3S/c1-2-3-4-5-6-7-8-9-10-20-11-16-25(30-19-20)23-13-12-22-18-24(15-14-21(22)17-23)33-34(31,32)26(27,28)29/h11-19H,2-10H2,1H3
InChIKeyLXWZONFJPGXGEM-UHFFFAOYSA-N
XLogP7.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 57.81
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 [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate (CID 54058380) is [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate is CCCCCCCCCCc1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)nc1.
What is the InChIKey of [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LXWZONFJPGXGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3S/c1-2-3-4-5-6-7-8-9-10-20-11-16-25(30-19-20)23-13-12-22-18-24(15-14-21(22)17-23)33-34(31,32)26(27,28)29/h11-19H,2-10H2,1H3.
What are the key properties of [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate?
[6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 493.59 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-decyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54058380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).