[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate

C21H13Cl2F3O4S — CID 11363822

IUPAC[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H13Cl2F3O4S/c22-16-7-1-13(2-8-16)19(20(27)15-3-9-17(23)10-4-15)14-5-11-18(12-6-14)30-31(28,29)21(24,25)26/h1-12,19H
InChIKeyCJCSSIODGXZWLL-UHFFFAOYSA-N
MW489.30 g/mol
LogP6.24
Rot. Bonds6

About [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate

[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate (PubChem CID 11363822) has the molecular formula C21H13Cl2F3O4S and a molecular weight of 489.30 g/mol. Its IUPAC name is [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
PubChem CID11363822
Molecular FormulaC21H13Cl2F3O4S
Molecular Weight489.30 g/mol
Exact Mass487.99
IUPAC Name[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H13Cl2F3O4S/c22-16-7-1-13(2-8-16)19(20(27)15-3-9-17(23)10-4-15)14-5-11-18(12-6-14)30-31(28,29)21(24,25)26/h1-12,19H
InChIKeyCJCSSIODGXZWLL-UHFFFAOYSA-N
XLogP6.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.30
LogP ≤ 56.24
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-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate (CID 11363822) is [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate is O=C(c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is CJCSSIODGXZWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3O4S/c22-16-7-1-13(2-8-16)19(20(27)15-3-9-17(23)10-4-15)14-5-11-18(12-6-14)30-31(28,29)21(24,25)26/h1-12,19H.
What are the key properties of [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate?
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 489.30 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11363822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).