3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

C19H15BrO5S — CID 11419147

IUPAC3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(Br)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H15BrO5S/c1-12-11-17(21)19(25-15-7-5-14(20)6-8-15)18(24-12)13-3-9-16(10-4-13)26(2,22)23/h3-11H,1-2H3
InChIKeyIFAPESKQRSIUFT-UHFFFAOYSA-N
MW435.30 g/mol
LogP4.57
Rot. Bonds4

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

3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 11419147) has the molecular formula C19H15BrO5S and a molecular weight of 435.30 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID11419147
Molecular FormulaC19H15BrO5S
Molecular Weight435.30 g/mol
Exact Mass433.98
IUPAC Name3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(Br)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H15BrO5S/c1-12-11-17(21)19(25-15-7-5-14(20)6-8-15)18(24-12)13-3-9-16(10-4-13)26(2,22)23/h3-11H,1-2H3
InChIKeyIFAPESKQRSIUFT-UHFFFAOYSA-N
XLogP4.57
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (CID 11419147) is 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1cc(=O)c(Oc2ccc(Br)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is IFAPESKQRSIUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO5S/c1-12-11-17(21)19(25-15-7-5-14(20)6-8-15)18(24-12)13-3-9-16(10-4-13)26(2,22)23/h3-11H,1-2H3.
What are the key properties of 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 435.30 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 11419147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).