[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate

C29H23F3O4S — CID 118028304

IUPAC[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate
SMILESCC(c1ccc(O)cc1)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C29H23F3O4S/c1-28(24-10-14-26(33)15-11-24,25-12-16-27(17-13-25)36-37(34,35)29(30,31)32)23-8-6-20(7-9-23)22-5-3-19-2-4-21(19)18-22/h3,5-18,33H,2,4H2,1H3
InChIKeyIFUHCEIVEZQHNZ-UHFFFAOYSA-N
MW524.56 g/mol
LogP6.74
Rot. Bonds6

About [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate

[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 118028304) has the molecular formula C29H23F3O4S and a molecular weight of 524.56 g/mol. Its IUPAC name is [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate
PubChem CID118028304
Molecular FormulaC29H23F3O4S
Molecular Weight524.56 g/mol
Exact Mass524.13
IUPAC Name[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate
SMILESCC(c1ccc(O)cc1)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C29H23F3O4S/c1-28(24-10-14-26(33)15-11-24,25-12-16-27(17-13-25)36-37(34,35)29(30,31)32)23-8-6-20(7-9-23)22-5-3-19-2-4-21(19)18-22/h3,5-18,33H,2,4H2,1H3
InChIKeyIFUHCEIVEZQHNZ-UHFFFAOYSA-N
XLogP6.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)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-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate (CID 118028304) is [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate is CC(c1ccc(O)cc1)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc3c(c2)CC3)cc1.
What is the InChIKey of [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is IFUHCEIVEZQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O4S/c1-28(24-10-14-26(33)15-11-24,25-12-16-27(17-13-25)36-37(34,35)29(30,31)32)23-8-6-20(7-9-23)22-5-3-19-2-4-21(19)18-22/h3,5-18,33H,2,4H2,1H3.
What are the key properties of [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate?
[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 524.56 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 118028304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).