4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione

C16H6O6S — CID 54066898

IUPAC4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(Sc3cccc4c3C(=O)OC4=O)cccc21
InChIInChI=1S/C16H6O6S/c17-13-7-3-1-5-9(11(7)15(19)21-13)23-10-6-2-4-8-12(10)16(20)22-14(8)18/h1-6H
InChIKeyMDPYJCTXTONPIS-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.46
Rot. Bonds2

About 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione

4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione (PubChem CID 54066898) has the molecular formula C16H6O6S and a molecular weight of 326.29 g/mol. Its IUPAC name is 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione
PubChem CID54066898
Molecular FormulaC16H6O6S
Molecular Weight326.29 g/mol
Exact Mass325.99
IUPAC Name4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(Sc3cccc4c3C(=O)OC4=O)cccc21
InChIInChI=1S/C16H6O6S/c17-13-7-3-1-5-9(11(7)15(19)21-13)23-10-6-2-4-8-12(10)16(20)22-14(8)18/h1-6H
InChIKeyMDPYJCTXTONPIS-UHFFFAOYSA-N
XLogP2.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione (CID 54066898) is 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2c(Sc3cccc4c3C(=O)OC4=O)cccc21.
What is the InChIKey of 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione?
The InChIKey is MDPYJCTXTONPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6S/c17-13-7-3-1-5-9(11(7)15(19)21-13)23-10-6-2-4-8-12(10)16(20)22-14(8)18/h1-6H.
What are the key properties of 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione?
4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione has a molecular weight of 326.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 54066898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).