[2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate

C11H7Cl2F3O4S — CID 20765630

IUPAC[2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate
SMILESCC(=O)/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C11H7Cl2F3O4S/c1-6(17)2-3-7-4-5-8(10(13)9(7)12)20-21(18,19)11(14,15)16/h2-5H,1H3/b3-2+
InChIKeyDIDOSDASUSFYNV-NSCUHMNNSA-N
MW363.14 g/mol
LogP3.82
Rot. Bonds4

About [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate

[2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate (PubChem CID 20765630) has the molecular formula C11H7Cl2F3O4S and a molecular weight of 363.14 g/mol. Its IUPAC name is [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate
PubChem CID20765630
Molecular FormulaC11H7Cl2F3O4S
Molecular Weight363.14 g/mol
Exact Mass361.94
IUPAC Name[2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate
SMILESCC(=O)/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C11H7Cl2F3O4S/c1-6(17)2-3-7-4-5-8(10(13)9(7)12)20-21(18,19)11(14,15)16/h2-5H,1H3/b3-2+
InChIKeyDIDOSDASUSFYNV-NSCUHMNNSA-N
XLogP3.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate (CID 20765630) is [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate is CC(=O)/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate?
The InChIKey is DIDOSDASUSFYNV-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H7Cl2F3O4S/c1-6(17)2-3-7-4-5-8(10(13)9(7)12)20-21(18,19)11(14,15)16/h2-5H,1H3/b3-2+.
What are the key properties of [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate?
[2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate has a molecular weight of 363.14 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 20765630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).