4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione

C8H2F2O3S — CID 59861850

IUPAC4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(F)c(S)cc(F)c21
InChIInChI=1S/C8H2F2O3S/c9-2-1-3(14)6(10)5-4(2)7(11)13-8(5)12/h1,14H
InChIKeyBNERHNXPDQGMRY-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.56
Rot. Bonds

About 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione

4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione (PubChem CID 59861850) has the molecular formula C8H2F2O3S and a molecular weight of 216.16 g/mol. Its IUPAC name is 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione
PubChem CID59861850
Molecular FormulaC8H2F2O3S
Molecular Weight216.16 g/mol
Exact Mass215.97
IUPAC Name4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(F)c(S)cc(F)c21
InChIInChI=1S/C8H2F2O3S/c9-2-1-3(14)6(10)5-4(2)7(11)13-8(5)12/h1,14H
InChIKeyBNERHNXPDQGMRY-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione 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 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione?
The IUPAC name of 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione (CID 59861850) is 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione is O=C1OC(=O)c2c(F)c(S)cc(F)c21.
What is the InChIKey of 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione?
The InChIKey is BNERHNXPDQGMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2O3S/c9-2-1-3(14)6(10)5-4(2)7(11)13-8(5)12/h1,14H.
What are the key properties of 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione?
4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione has a molecular weight of 216.16 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 59861850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).