[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate

C18H11F3O7S — CID 10502628

IUPAC[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate
SMILESCC(=O)Oc1cc(OS(=O)(=O)C(F)(F)F)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C18H11F3O7S/c1-10(22)26-15-7-12(28-29(24,25)18(19,20)21)8-16-17(15)13(23)9-14(27-16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyISZWVRCNSVDWIQ-UHFFFAOYSA-N
MW428.34 g/mol
LogP3.61
Rot. Bonds4

About [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate

[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate (PubChem CID 10502628) has the molecular formula C18H11F3O7S and a molecular weight of 428.34 g/mol. Its IUPAC name is [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate.

Molecular Properties

Compound Name[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate
PubChem CID10502628
Molecular FormulaC18H11F3O7S
Molecular Weight428.34 g/mol
Exact Mass428.02
IUPAC Name[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate
SMILESCC(=O)Oc1cc(OS(=O)(=O)C(F)(F)F)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C18H11F3O7S/c1-10(22)26-15-7-12(28-29(24,25)18(19,20)21)8-16-17(15)13(23)9-14(27-16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyISZWVRCNSVDWIQ-UHFFFAOYSA-N
XLogP3.61
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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 [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate?
The IUPAC name of [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate (CID 10502628) is [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate.
What is the SMILES notation for [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate?
The canonical SMILES for [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate is CC(=O)Oc1cc(OS(=O)(=O)C(F)(F)F)cc2oc(-c3ccccc3)cc(=O)c12.
What is the InChIKey of [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate?
The InChIKey is ISZWVRCNSVDWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O7S/c1-10(22)26-15-7-12(28-29(24,25)18(19,20)21)8-16-17(15)13(23)9-14(27-16)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate?
[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate has a molecular weight of 428.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate is sourced from PubChem (CID 10502628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).