1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione

C12H9NO6S — CID 142806173

IUPAC1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione
SMILESCOS(=O)(=C=O)Oc1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C12H9NO6S/c1-18-20(17,8-14)19-10-4-2-3-9(7-10)13-11(15)5-6-12(13)16/h2-7H,1H3
InChIKeySOBNRCLWWANYOS-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.32
Rot. Bonds4

About 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione

1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione (PubChem CID 142806173) has the molecular formula C12H9NO6S and a molecular weight of 295.27 g/mol. Its IUPAC name is 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione
PubChem CID142806173
Molecular FormulaC12H9NO6S
Molecular Weight295.27 g/mol
Exact Mass295.02
IUPAC Name1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione
SMILESCOS(=O)(=C=O)Oc1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C12H9NO6S/c1-18-20(17,8-14)19-10-4-2-3-9(7-10)13-11(15)5-6-12(13)16/h2-7H,1H3
InChIKeySOBNRCLWWANYOS-UHFFFAOYSA-N
XLogP0.32
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione (CID 142806173) is 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione is COS(=O)(=C=O)Oc1cccc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione?
The InChIKey is SOBNRCLWWANYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6S/c1-18-20(17,8-14)19-10-4-2-3-9(7-10)13-11(15)5-6-12(13)16/h2-7H,1H3.
What are the key properties of 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione?
1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione has a molecular weight of 295.27 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 142806173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).