[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate

C19H14ClF3O5S — CID 86625612

IUPAC[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate
SMILESCC(C)c1oc2cc(OS(=O)(=O)C(F)(F)F)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF3O5S/c1-10(2)18-16(11-3-5-12(20)6-4-11)17(24)14-8-7-13(9-15(14)27-18)28-29(25,26)19(21,22)23/h3-10H,1-2H3
InChIKeyXUKZEFMDINVYHX-UHFFFAOYSA-N
MW446.83 g/mol
LogP5.47
Rot. Bonds4

About [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate

[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate (PubChem CID 86625612) has the molecular formula C19H14ClF3O5S and a molecular weight of 446.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate
PubChem CID86625612
Molecular FormulaC19H14ClF3O5S
Molecular Weight446.83 g/mol
Exact Mass446.02
IUPAC Name[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate
SMILESCC(C)c1oc2cc(OS(=O)(=O)C(F)(F)F)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF3O5S/c1-10(2)18-16(11-3-5-12(20)6-4-11)17(24)14-8-7-13(9-15(14)27-18)28-29(25,26)19(21,22)23/h3-10H,1-2H3
InChIKeyXUKZEFMDINVYHX-UHFFFAOYSA-N
XLogP5.47
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.83
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate (CID 86625612) is [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate is CC(C)c1oc2cc(OS(=O)(=O)C(F)(F)F)ccc2c(=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate?
The InChIKey is XUKZEFMDINVYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O5S/c1-10(2)18-16(11-3-5-12(20)6-4-11)17(24)14-8-7-13(9-15(14)27-18)28-29(25,26)19(21,22)23/h3-10H,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate?
[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate has a molecular weight of 446.83 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86625612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).