(4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate

C11H10ClF3O4S — CID 86618790

IUPAC(4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate
SMILESCCC(=O)c1cc(Cl)c(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10ClF3O4S/c1-3-9(16)7-5-8(12)6(2)4-10(7)19-20(17,18)11(13,14)15/h4-5H,3H2,1-2H3
InChIKeyJTCHGWVEUVMBTK-UHFFFAOYSA-N
MW330.71 g/mol
LogP3.47
Rot. Bonds4

About (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate

(4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate (PubChem CID 86618790) has the molecular formula C11H10ClF3O4S and a molecular weight of 330.71 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate
PubChem CID86618790
Molecular FormulaC11H10ClF3O4S
Molecular Weight330.71 g/mol
Exact Mass329.99
IUPAC Name(4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate
SMILESCCC(=O)c1cc(Cl)c(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10ClF3O4S/c1-3-9(16)7-5-8(12)6(2)4-10(7)19-20(17,18)11(13,14)15/h4-5H,3H2,1-2H3
InChIKeyJTCHGWVEUVMBTK-UHFFFAOYSA-N
XLogP3.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.71
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate (CID 86618790) is (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate is CCC(=O)c1cc(Cl)c(C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate?
The InChIKey is JTCHGWVEUVMBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O4S/c1-3-9(16)7-5-8(12)6(2)4-10(7)19-20(17,18)11(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate?
(4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate has a molecular weight of 330.71 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propanoylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86618790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).