[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate

C22H17F7O3S — CID 139849944

IUPAC[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCc1cc(F)c(-c2cc(F)c3c(F)c(OS(=O)(=O)C(F)(F)F)ccc3c2)c(F)c1
InChIInChI=1S/C22H17F7O3S/c1-2-3-4-5-12-8-15(23)19(16(24)9-12)14-10-13-6-7-18(21(26)20(13)17(25)11-14)32-33(30,31)22(27,28)29/h6-11H,2-5H2,1H3
InChIKeyGEJVTSNDAAXSHO-UHFFFAOYSA-N
MW494.43 g/mol
LogP7.02
Rot. Bonds7

About [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate

[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 139849944) has the molecular formula C22H17F7O3S and a molecular weight of 494.43 g/mol. Its IUPAC name is [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID139849944
Molecular FormulaC22H17F7O3S
Molecular Weight494.43 g/mol
Exact Mass494.08
IUPAC Name[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCc1cc(F)c(-c2cc(F)c3c(F)c(OS(=O)(=O)C(F)(F)F)ccc3c2)c(F)c1
InChIInChI=1S/C22H17F7O3S/c1-2-3-4-5-12-8-15(23)19(16(24)9-12)14-10-13-6-7-18(21(26)20(13)17(25)11-14)32-33(30,31)22(27,28)29/h6-11H,2-5H2,1H3
InChIKeyGEJVTSNDAAXSHO-UHFFFAOYSA-N
XLogP7.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

6-(4-butyl-2,6-difluorophenyl)-1,8-difluoronaphthalen-2-ol
CID 139849915
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
2-(2,2-difluoroethenyl)-6-(2,6-difluoro-4-pentylphenyl)-1,3,8-trifluoronaphthalene
CID 139855232
6-(4-butyl-2,6-difluorophenyl)-1,2,3,8-tetrafluoronaphthalene
CID 139847349
6-(2,6-difluoro-4-pentylphenyl)-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856604
1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol
CID 139849886
[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate
CID 89362065
6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856403
[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 139849939
[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 159084933
6-(4-butylphenyl)-1,8-difluoronaphthalen-2-ol
CID 139849914
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139847069

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate (CID 139849944) is [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate is CCCCCc1cc(F)c(-c2cc(F)c3c(F)c(OS(=O)(=O)C(F)(F)F)ccc3c2)c(F)c1.
What is the InChIKey of [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is GEJVTSNDAAXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7O3S/c1-2-3-4-5-12-8-15(23)19(16(24)9-12)14-10-13-6-7-18(21(26)20(13)17(25)11-14)32-33(30,31)22(27,28)29/h6-11H,2-5H2,1H3.
What are the key properties of [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate?
[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 494.43 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139849944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).