[2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate

C14H10ClF3O3S — CID 134956177

IUPAC[2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H10ClF3O3S/c1-9-4-2-3-5-11(9)10-6-7-13(12(15)8-10)21-22(19,20)14(16,17)18/h2-8H,1H3
InChIKeyJVUFXUKTQHOZFI-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.54
Rot. Bonds3

About [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate

[2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 134956177) has the molecular formula C14H10ClF3O3S and a molecular weight of 350.75 g/mol. Its IUPAC name is [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate
PubChem CID134956177
Molecular FormulaC14H10ClF3O3S
Molecular Weight350.75 g/mol
Exact Mass350.00
IUPAC Name[2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H10ClF3O3S/c1-9-4-2-3-5-11(9)10-6-7-13(12(15)8-10)21-22(19,20)14(16,17)18/h2-8H,1H3
InChIKeyJVUFXUKTQHOZFI-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.54
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate (CID 134956177) is [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate is Cc1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is JVUFXUKTQHOZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O3S/c1-9-4-2-3-5-11(9)10-6-7-13(12(15)8-10)21-22(19,20)14(16,17)18/h2-8H,1H3.
What are the key properties of [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate?
[2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 350.75 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-methylphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134956177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).