[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate

C18H23F3O3S — CID 137414654

IUPAC[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CCC2CC3CCCC(C3)C2)cc1)C(F)(F)F
InChIInChI=1S/C18H23F3O3S/c19-18(20,21)25(22,23)24-17-8-6-13(7-9-17)4-5-16-11-14-2-1-3-15(10-14)12-16/h6-9,14-16H,1-5,10-12H2
InChIKeyQDPKCQARTUPHLG-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.06
Rot. Bonds5

About [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate

[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 137414654) has the molecular formula C18H23F3O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate
PubChem CID137414654
Molecular FormulaC18H23F3O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CCC2CC3CCCC(C3)C2)cc1)C(F)(F)F
InChIInChI=1S/C18H23F3O3S/c19-18(20,21)25(22,23)24-17-8-6-13(7-9-17)4-5-16-11-14-2-1-3-15(10-14)12-16/h6-9,14-16H,1-5,10-12H2
InChIKeyQDPKCQARTUPHLG-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.06
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'}

Analyze [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate (CID 137414654) is [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(CCC2CC3CCCC(C3)C2)cc1)C(F)(F)F.
What is the InChIKey of [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is QDPKCQARTUPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O3S/c19-18(20,21)25(22,23)24-17-8-6-13(7-9-17)4-5-16-11-14-2-1-3-15(10-14)12-16/h6-9,14-16H,1-5,10-12H2.
What are the key properties of [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate?
[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 376.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 137414654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).