phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate

C18H14N2O5S — CID 173291625

IUPACphenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate
SMILESO=C1NC(S(=O)(=O)Oc2ccccc2)C2=C1C(c1ccccc1)NC2=O
InChIInChI=1S/C18H14N2O5S/c21-16-13-14(17(22)19-15(13)11-7-3-1-4-8-11)18(20-16)26(23,24)25-12-9-5-2-6-10-12/h1-10,15,18H,(H,19,22)(H,20,21)
InChIKeyFOJZAAIYDQAFGK-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.02
Rot. Bonds4

About phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate

phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate (PubChem CID 173291625) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate.

Molecular Properties

Compound Namephenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate
PubChem CID173291625
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Namephenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate
SMILESO=C1NC(S(=O)(=O)Oc2ccccc2)C2=C1C(c1ccccc1)NC2=O
InChIInChI=1S/C18H14N2O5S/c21-16-13-14(17(22)19-15(13)11-7-3-1-4-8-11)18(20-16)26(23,24)25-12-9-5-2-6-10-12/h1-10,15,18H,(H,19,22)(H,20,21)
InChIKeyFOJZAAIYDQAFGK-UHFFFAOYSA-N
XLogP1.02
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate?
The IUPAC name of phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate (CID 173291625) is phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate.
What is the SMILES notation for phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate?
The canonical SMILES for phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate is O=C1NC(S(=O)(=O)Oc2ccccc2)C2=C1C(c1ccccc1)NC2=O.
What is the InChIKey of phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate?
The InChIKey is FOJZAAIYDQAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c21-16-13-14(17(22)19-15(13)11-7-3-1-4-8-11)18(20-16)26(23,24)25-12-9-5-2-6-10-12/h1-10,15,18H,(H,19,22)(H,20,21).
What are the key properties of phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate?
phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate has a molecular weight of 370.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,6-dioxo-1-phenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-4-sulfonate is sourced from PubChem (CID 173291625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).