[4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate

C18H21F3O3S2 — CID 87966151

IUPAC[4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCCc1c(C)csc1CCCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H21F3O3S2/c1-4-15-13(3)11-25-17(15)7-5-6-14-8-9-16(12(2)10-14)24-26(22,23)18(19,20)21/h8-11H,4-7H2,1-3H3
InChIKeyGDUPWCRSXADXFS-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.33
Rot. Bonds7

About [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate

[4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 87966151) has the molecular formula C18H21F3O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate
PubChem CID87966151
Molecular FormulaC18H21F3O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name[4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCCc1c(C)csc1CCCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H21F3O3S2/c1-4-15-13(3)11-25-17(15)7-5-6-14-8-9-16(12(2)10-14)24-26(22,23)18(19,20)21/h8-11H,4-7H2,1-3H3
InChIKeyGDUPWCRSXADXFS-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.33
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 [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate (CID 87966151) is [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate is CCc1c(C)csc1CCCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is GDUPWCRSXADXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O3S2/c1-4-15-13(3)11-25-17(15)7-5-6-14-8-9-16(12(2)10-14)24-26(22,23)18(19,20)21/h8-11H,4-7H2,1-3H3.
What are the key properties of [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate?
[4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 406.49 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-ethyl-4-methylthiophen-2-yl)propyl]-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87966151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).