2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione

C15H13NO5S — CID 71339854

IUPAC2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cc1ccoc1
InChIInChI=1S/C15H13NO5S/c17-14-12-3-1-2-4-13(12)15(18)16(14)6-8-22(19,20)10-11-5-7-21-9-11/h1-5,7,9H,6,8,10H2
InChIKeyFYHZTBNAUKSEDD-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.49
Rot. Bonds5

About 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione

2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione (PubChem CID 71339854) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione
PubChem CID71339854
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cc1ccoc1
InChIInChI=1S/C15H13NO5S/c17-14-12-3-1-2-4-13(12)15(18)16(14)6-8-22(19,20)10-11-5-7-21-9-11/h1-5,7,9H,6,8,10H2
InChIKeyFYHZTBNAUKSEDD-UHFFFAOYSA-N
XLogP1.49
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione (CID 71339854) is 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cc1ccoc1.
What is the InChIKey of 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione?
The InChIKey is FYHZTBNAUKSEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c17-14-12-3-1-2-4-13(12)15(18)16(14)6-8-22(19,20)10-11-5-7-21-9-11/h1-5,7,9H,6,8,10H2.
What are the key properties of 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione?
2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione has a molecular weight of 319.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-3-ylmethylsulfonyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 71339854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).