[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate

C20H17F3O3S — CID 23243239

IUPAC[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2c(C)ccc3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H17F3O3S/c1-12-10-14(3)19(17(11-12)26-27(24,25)20(21,22)23)18-13(2)8-9-15-6-4-5-7-16(15)18/h4-11H,1-3H3
InChIKeyJMELNGLMLDQDNF-UHFFFAOYSA-N
MW394.41 g/mol
LogP5.66
Rot. Bonds3

About [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate

[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate (PubChem CID 23243239) has the molecular formula C20H17F3O3S and a molecular weight of 394.41 g/mol. Its IUPAC name is [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
PubChem CID23243239
Molecular FormulaC20H17F3O3S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2c(C)ccc3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H17F3O3S/c1-12-10-14(3)19(17(11-12)26-27(24,25)20(21,22)23)18-13(2)8-9-15-6-4-5-7-16(15)18/h4-11H,1-3H3
InChIKeyJMELNGLMLDQDNF-UHFFFAOYSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate (CID 23243239) is [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate is Cc1cc(C)c(-c2c(C)ccc3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is JMELNGLMLDQDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3S/c1-12-10-14(3)19(17(11-12)26-27(24,25)20(21,22)23)18-13(2)8-9-15-6-4-5-7-16(15)18/h4-11H,1-3H3.
What are the key properties of [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 394.41 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23243239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).