[2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate

C22H21F3O4S — CID 134879946

IUPAC[2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCCOCc1ccc2ccccc2c1-c1c(C)cc(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F3O4S/c1-4-28-13-17-10-9-16-7-5-6-8-18(16)21(17)20-15(3)11-14(2)12-19(20)29-30(26,27)22(23,24)25/h5-12H,4,13H2,1-3H3
InChIKeyUDKWLDPIOAUTNB-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.89
Rot. Bonds6

About [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate

[2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 134879946) has the molecular formula C22H21F3O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
PubChem CID134879946
Molecular FormulaC22H21F3O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Name[2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCCOCc1ccc2ccccc2c1-c1c(C)cc(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F3O4S/c1-4-28-13-17-10-9-16-7-5-6-8-18(16)21(17)20-15(3)11-14(2)12-19(20)29-30(26,27)22(23,24)25/h5-12H,4,13H2,1-3H3
InChIKeyUDKWLDPIOAUTNB-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate (CID 134879946) is [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate is CCOCc1ccc2ccccc2c1-c1c(C)cc(C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is UDKWLDPIOAUTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O4S/c1-4-28-13-17-10-9-16-7-5-6-8-18(16)21(17)20-15(3)11-14(2)12-19(20)29-30(26,27)22(23,24)25/h5-12H,4,13H2,1-3H3.
What are the key properties of [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
[2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 438.47 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134879946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).