3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione

C13H11NO4S — CID 175375503

IUPAC3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione
SMILESC=CCS(=O)(=O)C1=C(c2ccccc2)C(=O)NC1=O
InChIInChI=1S/C13H11NO4S/c1-2-8-19(17,18)11-10(12(15)14-13(11)16)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,14,15,16)
InChIKeyXGMHXNFCWMREFM-UHFFFAOYSA-N
MW277.30 g/mol
LogP0.65
Rot. Bonds4

About 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione

3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione (PubChem CID 175375503) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione
PubChem CID175375503
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione
SMILESC=CCS(=O)(=O)C1=C(c2ccccc2)C(=O)NC1=O
InChIInChI=1S/C13H11NO4S/c1-2-8-19(17,18)11-10(12(15)14-13(11)16)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,14,15,16)
InChIKeyXGMHXNFCWMREFM-UHFFFAOYSA-N
XLogP0.65
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione?
The IUPAC name of 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione (CID 175375503) is 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione.
What is the SMILES notation for 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione?
The canonical SMILES for 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione is C=CCS(=O)(=O)C1=C(c2ccccc2)C(=O)NC1=O.
What is the InChIKey of 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione?
The InChIKey is XGMHXNFCWMREFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-2-8-19(17,18)11-10(12(15)14-13(11)16)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,14,15,16).
What are the key properties of 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione?
3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione has a molecular weight of 277.30 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-prop-2-enylsulfonylpyrrole-2,5-dione is sourced from PubChem (CID 175375503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).