[4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate

C14H11F3O4S — CID 10735305

IUPAC[4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3O4S/c1-20-12-6-2-10(3-7-12)11-4-8-13(9-5-11)21-22(18,19)14(15,16)17/h2-9H,1H3
InChIKeyNCPPEAJZOGVATH-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.59
Rot. Bonds4

About [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate

[4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 10735305) has the molecular formula C14H11F3O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate
PubChem CID10735305
Molecular FormulaC14H11F3O4S
Molecular Weight332.30 g/mol
Exact Mass332.03
IUPAC Name[4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3O4S/c1-20-12-6-2-10(3-7-12)11-4-8-13(9-5-11)21-22(18,19)14(15,16)17/h2-9H,1H3
InChIKeyNCPPEAJZOGVATH-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.59
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'}

Analyze [4-(4-methoxyphenyl)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

Related Compounds

4-Methoxybiphenyl
CID 11943
4-Methoxydiphenylmethane
CID 13264
1,1'-Biphenyl, 4,4'-dimethoxy-
CID 16484
3,4-Bis(4-methoxyphenyl)hexane
CID 8541
4,4'-Dimethoxythiobenzophenone
CID 70394
4,4'-Dimethoxybibenzyl
CID 74261
1,3-difluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11425113
1,3-difluoro-5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11817441
1,1'-Methylenebis(4-methoxybenzene)
CID 219137
1,1-Bis(4-methoxyphenyl)ethylene
CID 316724
4-Hydroxy-4'-methoxybiphenyl
CID 11030839
1-Cyclohexyl-4-methoxybenzene
CID 221526

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate (CID 10735305) is [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate is COc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is NCPPEAJZOGVATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4S/c1-20-12-6-2-10(3-7-12)11-4-8-13(9-5-11)21-22(18,19)14(15,16)17/h2-9H,1H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate?
[4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 332.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10735305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).