5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione

C19H14O8S — CID 142252833

IUPAC5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione
SMILESC/C=C1/C(=O)OC(=O)/C1=C/C=C\COSOCc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C19H14O8S/c1-2-12-13(17(21)26-16(12)20)5-3-4-8-24-28-25-10-11-6-7-14-15(9-11)19(23)27-18(14)22/h2-7,9H,8,10H2,1H3/b4-3-,12-2+,13-5+
InChIKeyNJCDNCIUNOFGEB-JWYKVFFZSA-N
MW402.38 g/mol
LogP2.61
Rot. Bonds7

About 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione

5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione (PubChem CID 142252833) has the molecular formula C19H14O8S and a molecular weight of 402.38 g/mol. Its IUPAC name is 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione
PubChem CID142252833
Molecular FormulaC19H14O8S
Molecular Weight402.38 g/mol
Exact Mass402.04
IUPAC Name5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione
SMILESC/C=C1/C(=O)OC(=O)/C1=C/C=C\COSOCc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C19H14O8S/c1-2-12-13(17(21)26-16(12)20)5-3-4-8-24-28-25-10-11-6-7-14-15(9-11)19(23)27-18(14)22/h2-7,9H,8,10H2,1H3/b4-3-,12-2+,13-5+
InChIKeyNJCDNCIUNOFGEB-JWYKVFFZSA-N
XLogP2.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione
CID 147272198
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
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
CID 175552750
(3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione
CID 142063294
5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione
CID 137483304
5-[(3-methylidene-1-oxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 156576329
cyclohexane;5-methyl-2-benzofuran-1,3-dione
CID 88623758
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)
CID 58823072
tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate
CID 159617013

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione (CID 142252833) is 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione is C/C=C1/C(=O)OC(=O)/C1=C/C=C\COSOCc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione?
The InChIKey is NJCDNCIUNOFGEB-JWYKVFFZSA-N. The full InChI is InChI=1S/C19H14O8S/c1-2-12-13(17(21)26-16(12)20)5-3-4-8-24-28-25-10-11-6-7-14-15(9-11)19(23)27-18(14)22/h2-7,9H,8,10H2,1H3/b4-3-,12-2+,13-5+.
What are the key properties of 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione?
5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione has a molecular weight of 402.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z,4E)-4-[(4E)-4-ethylidene-2,5-dioxooxolan-3-ylidene]but-2-enoxy]sulfanyloxymethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 142252833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).