(2-butyl-4-chlorophenyl) trifluoromethanesulfonate

C11H12ClF3O3S — CID 134968722

IUPAC(2-butyl-4-chlorophenyl) trifluoromethanesulfonate
SMILESCCCCc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12ClF3O3S/c1-2-3-4-8-7-9(12)5-6-10(8)18-19(16,17)11(13,14)15/h5-7H,2-4H2,1H3
InChIKeyXUJGBJQUGZNZBT-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.91
Rot. Bonds5

About (2-butyl-4-chlorophenyl) trifluoromethanesulfonate

(2-butyl-4-chlorophenyl) trifluoromethanesulfonate (PubChem CID 134968722) has the molecular formula C11H12ClF3O3S and a molecular weight of 316.73 g/mol. Its IUPAC name is (2-butyl-4-chlorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-butyl-4-chlorophenyl) trifluoromethanesulfonate
PubChem CID134968722
Molecular FormulaC11H12ClF3O3S
Molecular Weight316.73 g/mol
Exact Mass316.01
IUPAC Name(2-butyl-4-chlorophenyl) trifluoromethanesulfonate
SMILESCCCCc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12ClF3O3S/c1-2-3-4-8-7-9(12)5-6-10(8)18-19(16,17)11(13,14)15/h5-7H,2-4H2,1H3
InChIKeyXUJGBJQUGZNZBT-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.91
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-butyl-4-chlorophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-butyl-4-chlorophenyl) trifluoromethanesulfonate (CID 134968722) is (2-butyl-4-chlorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-butyl-4-chlorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-butyl-4-chlorophenyl) trifluoromethanesulfonate is CCCCc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-butyl-4-chlorophenyl) trifluoromethanesulfonate?
The InChIKey is XUJGBJQUGZNZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O3S/c1-2-3-4-8-7-9(12)5-6-10(8)18-19(16,17)11(13,14)15/h5-7H,2-4H2,1H3.
What are the key properties of (2-butyl-4-chlorophenyl) trifluoromethanesulfonate?
(2-butyl-4-chlorophenyl) trifluoromethanesulfonate has a molecular weight of 316.73 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-4-chlorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 134968722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).