sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite

C12H5NaO6S — CID 88640087

IUPACsodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite
SMILESO=C1OC(=O)c2c1c(OS(=O)[O-])cc1ccccc21.[Na+]
InChIInChI=1S/C12H6O6S.Na/c13-11-9-7-4-2-1-3-6(7)5-8(18-19(15)16)10(9)12(14)17-11;/h1-5H,(H,15,16);/q;+1/p-1
InChIKeyXDDPPHZCCLKDAW-UHFFFAOYSA-M
MW300.22 g/mol
LogP-1.67
Rot. Bonds2

About sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite

sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite (PubChem CID 88640087) has the molecular formula C12H5NaO6S and a molecular weight of 300.22 g/mol. Its IUPAC name is sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite.

Molecular Properties

Compound Namesodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite
PubChem CID88640087
Molecular FormulaC12H5NaO6S
Molecular Weight300.22 g/mol
Exact Mass299.97
IUPAC Namesodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite
SMILESO=C1OC(=O)c2c1c(OS(=O)[O-])cc1ccccc21.[Na+]
InChIInChI=1S/C12H6O6S.Na/c13-11-9-7-4-2-1-3-6(7)5-8(18-19(15)16)10(9)12(14)17-11;/h1-5H,(H,15,16);/q;+1/p-1
InChIKeyXDDPPHZCCLKDAW-UHFFFAOYSA-M
XLogP-1.67
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite?
The IUPAC name of sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite (CID 88640087) is sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite.
What is the SMILES notation for sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite?
The canonical SMILES for sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite is O=C1OC(=O)c2c1c(OS(=O)[O-])cc1ccccc21.[Na+].
What is the InChIKey of sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite?
The InChIKey is XDDPPHZCCLKDAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6O6S.Na/c13-11-9-7-4-2-1-3-6(7)5-8(18-19(15)16)10(9)12(14)17-11;/h1-5H,(H,15,16);/q;+1/p-1.
What are the key properties of sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite?
sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite has a molecular weight of 300.22 g/mol, XLogP of -1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1,3-dioxobenzo[e][2]benzofuran-4-yl) sulfite is sourced from PubChem (CID 88640087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).