[2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate

C18H21F3O3S2 — CID 87966154

IUPAC[2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate
SMILESCCC(CCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1)c1cc(C)cs1
InChIInChI=1S/C18H21F3O3S2/c1-4-15(17-9-12(2)11-25-17)7-5-14-6-8-16(13(3)10-14)24-26(22,23)18(19,20)21/h6,8-11,15H,4-5,7H2,1-3H3
InChIKeyIIVHNEKFRYIZRZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.72
Rot. Bonds7

About [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate

[2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate (PubChem CID 87966154) has the molecular formula C18H21F3O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate
PubChem CID87966154
Molecular FormulaC18H21F3O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name[2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate
SMILESCCC(CCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1)c1cc(C)cs1
InChIInChI=1S/C18H21F3O3S2/c1-4-15(17-9-12(2)11-25-17)7-5-14-6-8-16(13(3)10-14)24-26(22,23)18(19,20)21/h6,8-11,15H,4-5,7H2,1-3H3
InChIKeyIIVHNEKFRYIZRZ-UHFFFAOYSA-N
XLogP5.72
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 ≤ 55.72
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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Related Compounds

CID 14771889
CID 14771889
CID 14416587
CID 14416587
CID 14771895
CID 14771895
CID 14771931
CID 14771931
CID 10412263
CID 10412263
CID 134160026
CID 134160026
CID 134951418
CID 134951418
CID 135029917
CID 135029917
CID 146169883
CID 146169883
CID 178346337
CID 178346337
CID 29800003
CID 29800003
CID 53218764
CID 53218764

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate (CID 87966154) is [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate is CCC(CCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1)c1cc(C)cs1.
What is the InChIKey of [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate?
The InChIKey is IIVHNEKFRYIZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O3S2/c1-4-15(17-9-12(2)11-25-17)7-5-14-6-8-16(13(3)10-14)24-26(22,23)18(19,20)21/h6,8-11,15H,4-5,7H2,1-3H3.
What are the key properties of [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate?
[2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate has a molecular weight of 406.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-(4-methylthiophen-2-yl)pentyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87966154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).