5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione

C18H10O8S — CID 147272198

IUPAC5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(COSOCc3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C18H10O8S/c19-15-11-3-1-9(5-13(11)17(21)25-15)7-23-27-24-8-10-2-4-12-14(6-10)18(22)26-16(12)20/h1-6H,7-8H2
InChIKeyCQQOCYPWWUVRDG-UHFFFAOYSA-N
MW386.34 g/mol
LogP2.60
Rot. Bonds6

About 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione

5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione (PubChem CID 147272198) has the molecular formula C18H10O8S and a molecular weight of 386.34 g/mol. Its IUPAC name is 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione
PubChem CID147272198
Molecular FormulaC18H10O8S
Molecular Weight386.34 g/mol
Exact Mass386.01
IUPAC Name5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(COSOCc3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C18H10O8S/c19-15-11-3-1-9(5-13(11)17(21)25-15)7-23-27-24-8-10-2-4-12-14(6-10)18(22)26-16(12)20/h1-6H,7-8H2
InChIKeyCQQOCYPWWUVRDG-UHFFFAOYSA-N
XLogP2.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione
CID 142252833
5-(sulfanylmethyl)-2-benzofuran-1,3-dione
CID 175344523
5-benzyl-2-benzofuran-1,3-dione
CID 12658460
5-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-oxopropyl]-2-benzofuran-1,3-dione
CID 155366189
5-[(3-methylidene-1-oxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 156576329
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
CID 175552750
5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione
CID 137483304
bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)
CID 58823072
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione
CID 58986454
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
5-fluoro-2-benzofuran-1,3-dione
CID 159746884

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione (CID 147272198) is 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(COSOCc3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione?
The InChIKey is CQQOCYPWWUVRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O8S/c19-15-11-3-1-9(5-13(11)17(21)25-15)7-23-27-24-8-10-2-4-12-14(6-10)18(22)26-16(12)20/h1-6H,7-8H2.
What are the key properties of 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione?
5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione has a molecular weight of 386.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 147272198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).