sodium;dibenzofuran-4-sulfonate;hydrate

C12H9NaO5S — CID 23670751

IUPACsodium;dibenzofuran-4-sulfonate;hydrate
SMILESO.O=S(=O)([O-])c1cccc2c1oc1ccccc12.[Na+]
InChIInChI=1S/C12H8O4S.Na.H2O/c13-17(14,15)11-7-3-5-9-8-4-1-2-6-10(8)16-12(9)11;;/h1-7H,(H,13,14,15);;1H2/q;+1;/p-1
InChIKeyCILRABBSLUFGGM-UHFFFAOYSA-M
MW288.26 g/mol
LogP-1.33
Rot. Bonds1

About sodium;dibenzofuran-4-sulfonate;hydrate

sodium;dibenzofuran-4-sulfonate;hydrate (PubChem CID 23670751) has the molecular formula C12H9NaO5S and a molecular weight of 288.26 g/mol. Its IUPAC name is sodium;dibenzofuran-4-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;dibenzofuran-4-sulfonate;hydrate
PubChem CID23670751
Molecular FormulaC12H9NaO5S
Molecular Weight288.26 g/mol
Exact Mass288.01
IUPAC Namesodium;dibenzofuran-4-sulfonate;hydrate
SMILESO.O=S(=O)([O-])c1cccc2c1oc1ccccc12.[Na+]
InChIInChI=1S/C12H8O4S.Na.H2O/c13-17(14,15)11-7-3-5-9-8-4-1-2-6-10(8)16-12(9)11;;/h1-7H,(H,13,14,15);;1H2/q;+1;/p-1
InChIKeyCILRABBSLUFGGM-UHFFFAOYSA-M
XLogP-1.33
TPSA101.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;dibenzofuran-4-sulfonate;hydrate?
The IUPAC name of sodium;dibenzofuran-4-sulfonate;hydrate (CID 23670751) is sodium;dibenzofuran-4-sulfonate;hydrate.
What is the SMILES notation for sodium;dibenzofuran-4-sulfonate;hydrate?
The canonical SMILES for sodium;dibenzofuran-4-sulfonate;hydrate is O.O=S(=O)([O-])c1cccc2c1oc1ccccc12.[Na+].
What is the InChIKey of sodium;dibenzofuran-4-sulfonate;hydrate?
The InChIKey is CILRABBSLUFGGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8O4S.Na.H2O/c13-17(14,15)11-7-3-5-9-8-4-1-2-6-10(8)16-12(9)11;;/h1-7H,(H,13,14,15);;1H2/q;+1;/p-1.
What are the key properties of sodium;dibenzofuran-4-sulfonate;hydrate?
sodium;dibenzofuran-4-sulfonate;hydrate has a molecular weight of 288.26 g/mol, XLogP of -1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dibenzofuran-4-sulfonate;hydrate is sourced from PubChem (CID 23670751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).