1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid

C15H12Cl3F3O4S — CID 160642403

IUPAC1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid
SMILESCOc1ccc(-c2ccccc2C(Cl)(Cl)Cl)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H11Cl3O.CHF3O3S/c1-18-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15,16)17;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)
InChIKeyRJISUDDCLHTTKS-UHFFFAOYSA-N
MW451.68 g/mol
LogP5.58
Rot. Bonds2

About 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid

1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid (PubChem CID 160642403) has the molecular formula C15H12Cl3F3O4S and a molecular weight of 451.68 g/mol. Its IUPAC name is 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid
PubChem CID160642403
Molecular FormulaC15H12Cl3F3O4S
Molecular Weight451.68 g/mol
Exact Mass449.95
IUPAC Name1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid
SMILESCOc1ccc(-c2ccccc2C(Cl)(Cl)Cl)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H11Cl3O.CHF3O3S/c1-18-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15,16)17;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)
InChIKeyRJISUDDCLHTTKS-UHFFFAOYSA-N
XLogP5.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid?
The IUPAC name of 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid (CID 160642403) is 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid?
The canonical SMILES for 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid is COc1ccc(-c2ccccc2C(Cl)(Cl)Cl)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid?
The InChIKey is RJISUDDCLHTTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3O.CHF3O3S/c1-18-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15,16)17;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7).
What are the key properties of 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid?
1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid has a molecular weight of 451.68 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 160642403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).