[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate

C17H10F4O5S — CID 56514699

IUPAC[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate
SMILESO=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)Cc3cccc(F)c3)cc2o1
InChIInChI=1S/C17H10F4O5S/c18-11-3-1-2-10(6-11)9-27(23,24)26-12-4-5-13-14(17(19,20)21)8-16(22)25-15(13)7-12/h1-8H,9H2
InChIKeyHSNCRZCDSFUUDZ-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.86
Rot. Bonds4

About [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate

[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate (PubChem CID 56514699) has the molecular formula C17H10F4O5S and a molecular weight of 402.32 g/mol. Its IUPAC name is [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate.

Molecular Properties

Compound Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate
PubChem CID56514699
Molecular FormulaC17H10F4O5S
Molecular Weight402.32 g/mol
Exact Mass402.02
IUPAC Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate
SMILESO=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)Cc3cccc(F)c3)cc2o1
InChIInChI=1S/C17H10F4O5S/c18-11-3-1-2-10(6-11)9-27(23,24)26-12-4-5-13-14(17(19,20)21)8-16(22)25-15(13)7-12/h1-8H,9H2
InChIKeyHSNCRZCDSFUUDZ-UHFFFAOYSA-N
XLogP3.86
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.86
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-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
CID 31390918
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate
CID 100674586
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate
CID 7750810
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439
7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
CID 78827286
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
N-(2,6-dimethylphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405387
N-(2-methylbutan-2-yl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 36555062
3-[(3-fluorophenyl)methoxy]benzo[c]chromen-6-one
CID 1121024

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate?
The IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate (CID 56514699) is [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate.
What is the SMILES notation for [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate?
The canonical SMILES for [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate is O=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)Cc3cccc(F)c3)cc2o1.
What is the InChIKey of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate?
The InChIKey is HSNCRZCDSFUUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4O5S/c18-11-3-1-2-10(6-11)9-27(23,24)26-12-4-5-13-14(17(19,20)21)8-16(22)25-15(13)7-12/h1-8H,9H2.
What are the key properties of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate?
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate has a molecular weight of 402.32 g/mol, XLogP of 3.86, 4 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-fluorophenyl)methanesulfonate is sourced from PubChem (CID 56514699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).