5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde

C19H12F2O5S — CID 18669516

IUPAC5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2oc(C=O)cc(=O)c2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H12F2O5S/c1-27(24,25)14-5-2-11(3-6-14)19-18(17(23)9-13(10-22)26-19)15-7-4-12(20)8-16(15)21/h2-10H,1H3
InChIKeyVCRWZXBQQVDLIS-UHFFFAOYSA-N
MW390.36 g/mol
LogP3.47
Rot. Bonds4

About 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde

5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde (PubChem CID 18669516) has the molecular formula C19H12F2O5S and a molecular weight of 390.36 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde
PubChem CID18669516
Molecular FormulaC19H12F2O5S
Molecular Weight390.36 g/mol
Exact Mass390.04
IUPAC Name5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2oc(C=O)cc(=O)c2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H12F2O5S/c1-27(24,25)14-5-2-11(3-6-14)19-18(17(23)9-13(10-22)26-19)15-7-4-12(20)8-16(15)21/h2-10H,1H3
InChIKeyVCRWZXBQQVDLIS-UHFFFAOYSA-N
XLogP3.47
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde?
The IUPAC name of 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde (CID 18669516) is 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde.
What is the SMILES notation for 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde?
The canonical SMILES for 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde is CS(=O)(=O)c1ccc(-c2oc(C=O)cc(=O)c2-c2ccc(F)cc2F)cc1.
What is the InChIKey of 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde?
The InChIKey is VCRWZXBQQVDLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2O5S/c1-27(24,25)14-5-2-11(3-6-14)19-18(17(23)9-13(10-22)26-19)15-7-4-12(20)8-16(15)21/h2-10H,1H3.
What are the key properties of 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde?
5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde has a molecular weight of 390.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-carbaldehyde is sourced from PubChem (CID 18669516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).