3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one

C19H14BrFO6S — CID 10227023

IUPAC3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc(CO)cc(=O)c2Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H14BrFO6S/c1-28(24,25)14-5-2-11(3-6-14)18-19(16(23)9-13(10-22)26-18)27-17-7-4-12(20)8-15(17)21/h2-9,22H,10H2,1H3
InChIKeyHZIMQUSOGVRMRT-UHFFFAOYSA-N
MW469.28 g/mol
LogP3.90
Rot. Bonds5

About 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one

3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 10227023) has the molecular formula C19H14BrFO6S and a molecular weight of 469.28 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID10227023
Molecular FormulaC19H14BrFO6S
Molecular Weight469.28 g/mol
Exact Mass467.97
IUPAC Name3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc(CO)cc(=O)c2Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H14BrFO6S/c1-28(24,25)14-5-2-11(3-6-14)18-19(16(23)9-13(10-22)26-18)27-17-7-4-12(20)8-15(17)21/h2-9,22H,10H2,1H3
InChIKeyHZIMQUSOGVRMRT-UHFFFAOYSA-N
XLogP3.90
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one (CID 10227023) is 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one is CS(=O)(=O)c1ccc(-c2oc(CO)cc(=O)c2Oc2ccc(Br)cc2F)cc1.
What is the InChIKey of 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is HZIMQUSOGVRMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFO6S/c1-28(24,25)14-5-2-11(3-6-14)18-19(16(23)9-13(10-22)26-18)27-17-7-4-12(20)8-15(17)21/h2-9,22H,10H2,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one?
3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 469.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 10227023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).