[4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate

C19H12ClNO6S — CID 46905028

IUPAC[4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESO=C(Oc1coc(CSc2ccccc2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12ClNO6S/c20-15-7-6-12(8-16(15)21(24)25)19(23)27-18-10-26-13(9-17(18)22)11-28-14-4-2-1-3-5-14/h1-10H,11H2
InChIKeyMCLMHKJKORVGTP-UHFFFAOYSA-N
MW417.83 g/mol
LogP4.71
Rot. Bonds6

About [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate

[4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate (PubChem CID 46905028) has the molecular formula C19H12ClNO6S and a molecular weight of 417.83 g/mol. Its IUPAC name is [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate
PubChem CID46905028
Molecular FormulaC19H12ClNO6S
Molecular Weight417.83 g/mol
Exact Mass417.01
IUPAC Name[4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESO=C(Oc1coc(CSc2ccccc2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12ClNO6S/c20-15-7-6-12(8-16(15)21(24)25)19(23)27-18-10-26-13(9-17(18)22)11-28-14-4-2-1-3-5-14/h1-10H,11H2
InChIKeyMCLMHKJKORVGTP-UHFFFAOYSA-N
XLogP4.71
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate (CID 46905028) is [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate is O=C(Oc1coc(CSc2ccccc2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is MCLMHKJKORVGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO6S/c20-15-7-6-12(8-16(15)21(24)25)19(23)27-18-10-26-13(9-17(18)22)11-28-14-4-2-1-3-5-14/h1-10H,11H2.
What are the key properties of [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate?
[4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 417.83 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 46905028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).