[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate

C34H39F3O3S — CID 159084933

IUPAC[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCCc1ccc2cc(-c3cc4ccc(CCCCCC)cc4cc3OS(=O)(=O)C(F)(F)F)c(C)cc2c1
InChIInChI=1S/C34H39F3O3S/c1-4-6-8-10-12-25-14-16-27-21-31(24(3)18-29(27)19-25)32-22-28-17-15-26(13-11-9-7-5-2)20-30(28)23-33(32)40-41(38,39)34(35,36)37/h14-23H,4-13H2,1-3H3
InChIKeyHULDWWAJQUJFNP-UHFFFAOYSA-N
MW584.74 g/mol
LogP10.44
Rot. Bonds13

About [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate

[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 159084933) has the molecular formula C34H39F3O3S and a molecular weight of 584.74 g/mol. Its IUPAC name is [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID159084933
Molecular FormulaC34H39F3O3S
Molecular Weight584.74 g/mol
Exact Mass584.26
IUPAC Name[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCCc1ccc2cc(-c3cc4ccc(CCCCCC)cc4cc3OS(=O)(=O)C(F)(F)F)c(C)cc2c1
InChIInChI=1S/C34H39F3O3S/c1-4-6-8-10-12-25-14-16-27-21-31(24(3)18-29(27)19-25)32-22-28-17-15-26(13-11-9-7-5-2)20-30(28)23-33(32)40-41(38,39)34(35,36)37/h14-23H,4-13H2,1-3H3
InChIKeyHULDWWAJQUJFNP-UHFFFAOYSA-N
XLogP10.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 510.44
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

(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
6-decyl-2-[4-(6-decyl-3-methoxynaphthalen-2-yl)-2-methoxy-5-methylphenyl]-3-methylnaphthalene
CID 118654585
6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid
CID 88501838
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 139849944
2-octylanthracene
CID 23131226
potassium 3,7-di(undecyl)naphthalene-2-sulfonate
CID 101324082
potassium 3,7-diheptylnaphthalene-2-sulfonate
CID 101323998
potassium 3,7-didodecylnaphthalene-2-sulfonate
CID 101324103
barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
CID 101319732

Frequently Asked Questions

What is the IUPAC name of [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 159084933) is [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate is CCCCCCc1ccc2cc(-c3cc4ccc(CCCCCC)cc4cc3OS(=O)(=O)C(F)(F)F)c(C)cc2c1.
What is the InChIKey of [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is HULDWWAJQUJFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O3S/c1-4-6-8-10-12-25-14-16-27-21-31(24(3)18-29(27)19-25)32-22-28-17-15-26(13-11-9-7-5-2)20-30(28)23-33(32)40-41(38,39)34(35,36)37/h14-23H,4-13H2,1-3H3.
What are the key properties of [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 584.74 g/mol, XLogP of 10.44, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159084933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).