[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate

C16H8BrF3O5S — CID 31390918

IUPAC[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
SMILESO=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3ccccc3Br)cc2o1
InChIInChI=1S/C16H8BrF3O5S/c17-12-3-1-2-4-14(12)26(22,23)25-9-5-6-10-11(16(18,19)20)8-15(21)24-13(10)7-9/h1-8H
InChIKeyMADVZROKOCFYSS-UHFFFAOYSA-N
MW449.20 g/mol
LogP4.34
Rot. Bonds3

About [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate

[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate (PubChem CID 31390918) has the molecular formula C16H8BrF3O5S and a molecular weight of 449.20 g/mol. Its IUPAC name is [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
PubChem CID31390918
Molecular FormulaC16H8BrF3O5S
Molecular Weight449.20 g/mol
Exact Mass447.92
IUPAC Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
SMILESO=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3ccccc3Br)cc2o1
InChIInChI=1S/C16H8BrF3O5S/c17-12-3-1-2-4-14(12)26(22,23)25-9-5-6-10-11(16(18,19)20)8-15(21)24-13(10)7-9/h1-8H
InChIKeyMADVZROKOCFYSS-UHFFFAOYSA-N
XLogP4.34
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.20
LogP ≤ 54.34
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] 3-chloro-2-fluorobenzenesulfonate
CID 39620281
(2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate
CID 31390914
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate
CID 56514699
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate
CID 7750810
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate
CID 100674586
(4-fluorophenyl) 2-bromobenzenesulfonate
CID 71534263
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439
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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate?
The IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate (CID 31390918) is [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate.
What is the SMILES notation for [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate?
The canonical SMILES for [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate is O=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3ccccc3Br)cc2o1.
What is the InChIKey of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate?
The InChIKey is MADVZROKOCFYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3O5S/c17-12-3-1-2-4-14(12)26(22,23)25-9-5-6-10-11(16(18,19)20)8-15(21)24-13(10)7-9/h1-8H.
What are the key properties of [2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate?
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate has a molecular weight of 449.20 g/mol, XLogP of 4.34, 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] 2-bromobenzenesulfonate is sourced from PubChem (CID 31390918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).