5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione

C33H12O15S — CID 158374539

IUPAC5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C17H6O7.C16H6O8S/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18/h1-6H;1-6H
InChIKeyGVALICNFUMYTHM-UHFFFAOYSA-N
MW680.51 g/mol
LogP2.68
Rot. Bonds4

About 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione

5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione (PubChem CID 158374539) has the molecular formula C33H12O15S and a molecular weight of 680.51 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione
PubChem CID158374539
Molecular FormulaC33H12O15S
Molecular Weight680.51 g/mol
Exact Mass679.99
IUPAC Name5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C17H6O7.C16H6O8S/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18/h1-6H;1-6H
InChIKeyGVALICNFUMYTHM-UHFFFAOYSA-N
XLogP2.68
TPSA224.69 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione (CID 158374539) is 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione is O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione?
The InChIKey is GVALICNFUMYTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6O7.C16H6O8S/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18/h1-6H;1-6H.
What are the key properties of 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione?
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione has a molecular weight of 680.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 158374539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).