[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate

C16H7ClF4O5S — CID 39620281

IUPAC[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate
SMILESO=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3cccc(Cl)c3F)cc2o1
InChIInChI=1S/C16H7ClF4O5S/c17-11-2-1-3-13(15(11)18)27(23,24)26-8-4-5-9-10(16(19,20)21)7-14(22)25-12(9)6-8/h1-7H
InChIKeyIJGSQMOSMBHOJT-UHFFFAOYSA-N
MW422.74 g/mol
LogP4.37
Rot. Bonds3

About [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate

[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate (PubChem CID 39620281) has the molecular formula C16H7ClF4O5S and a molecular weight of 422.74 g/mol. Its IUPAC name is [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate
PubChem CID39620281
Molecular FormulaC16H7ClF4O5S
Molecular Weight422.74 g/mol
Exact Mass421.96
IUPAC Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate
SMILESO=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3cccc(Cl)c3F)cc2o1
InChIInChI=1S/C16H7ClF4O5S/c17-11-2-1-3-13(15(11)18)27(23,24)26-8-4-5-9-10(16(19,20)21)7-14(22)25-12(9)6-8/h1-7H
InChIKeyIJGSQMOSMBHOJT-UHFFFAOYSA-N
XLogP4.37
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
CID 31390918
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate
CID 56514699
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
[4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate
CID 175578477
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate
CID 7750810
7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
CID 90255871
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate
CID 100674586
7-ethynyl-4-(trifluoromethyl)chromen-2-one
CID 87898812
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
CID 78827286
N-(2,6-dimethylphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405387
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate?
The IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate (CID 39620281) is [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate.
What is the SMILES notation for [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate?
The canonical SMILES for [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate is O=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3cccc(Cl)c3F)cc2o1.
What is the InChIKey of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate?
The InChIKey is IJGSQMOSMBHOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF4O5S/c17-11-2-1-3-13(15(11)18)27(23,24)26-8-4-5-9-10(16(19,20)21)7-14(22)25-12(9)6-8/h1-7H.
What are the key properties of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate?
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate has a molecular weight of 422.74 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate is sourced from PubChem (CID 39620281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).