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

C19H14BrFO5S — CID 10138952

IUPAC3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H14BrFO5S/c1-11-9-16(22)19(26-17-8-5-13(20)10-15(17)21)18(25-11)12-3-6-14(7-4-12)27(2,23)24/h3-10H,1-2H3
InChIKeySGZPDQDNNJQFNW-UHFFFAOYSA-N
MW453.29 g/mol
LogP4.71
Rot. Bonds4

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

3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 10138952) has the molecular formula C19H14BrFO5S and a molecular weight of 453.29 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID10138952
Molecular FormulaC19H14BrFO5S
Molecular Weight453.29 g/mol
Exact Mass451.97
IUPAC Name3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H14BrFO5S/c1-11-9-16(22)19(26-17-8-5-13(20)10-15(17)21)18(25-11)12-3-6-14(7-4-12)27(2,23)24/h3-10H,1-2H3
InChIKeySGZPDQDNNJQFNW-UHFFFAOYSA-N
XLogP4.71
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (CID 10138952) is 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is SGZPDQDNNJQFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFO5S/c1-11-9-16(22)19(26-17-8-5-13(20)10-15(17)21)18(25-11)12-3-6-14(7-4-12)27(2,23)24/h3-10H,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 453.29 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 10138952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).