8-nitrodibenzofuran-2-sulfonic acid

C12H7NO6S — CID 22116861

IUPAC8-nitrodibenzofuran-2-sulfonic acid
SMILESO=[N+]([O-])c1ccc2oc3ccc(S(=O)(=O)O)cc3c2c1
InChIInChI=1S/C12H7NO6S/c14-13(15)7-1-3-11-9(5-7)10-6-8(20(16,17)18)2-4-12(10)19-11/h1-6H,(H,16,17,18)
InChIKeyWDSKWVCHBHKUSJ-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.74
Rot. Bonds2

About 8-nitrodibenzofuran-2-sulfonic acid

8-nitrodibenzofuran-2-sulfonic acid (PubChem CID 22116861) has the molecular formula C12H7NO6S and a molecular weight of 293.26 g/mol. Its IUPAC name is 8-nitrodibenzofuran-2-sulfonic acid.

Molecular Properties

Compound Name8-nitrodibenzofuran-2-sulfonic acid
PubChem CID22116861
Molecular FormulaC12H7NO6S
Molecular Weight293.26 g/mol
Exact Mass293.00
IUPAC Name8-nitrodibenzofuran-2-sulfonic acid
SMILESO=[N+]([O-])c1ccc2oc3ccc(S(=O)(=O)O)cc3c2c1
InChIInChI=1S/C12H7NO6S/c14-13(15)7-1-3-11-9(5-7)10-6-8(20(16,17)18)2-4-12(10)19-11/h1-6H,(H,16,17,18)
InChIKeyWDSKWVCHBHKUSJ-UHFFFAOYSA-N
XLogP2.74
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-nitrobenzenesulfonic acid
CID 160847002
3-nitrobenzenesulfonic acid
CID 7387
8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid
CID 21156686
azane;3-nitrobenzenesulfonic acid
CID 158094440
2-bromo-3,8-dinitrodibenzofuran
CID 121008106
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
3,4-dinitrobenzenesulfonic acid
CID 21271067
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate
CID 7573620

Frequently Asked Questions

What is the IUPAC name of 8-nitrodibenzofuran-2-sulfonic acid?
The IUPAC name of 8-nitrodibenzofuran-2-sulfonic acid (CID 22116861) is 8-nitrodibenzofuran-2-sulfonic acid.
What is the SMILES notation for 8-nitrodibenzofuran-2-sulfonic acid?
The canonical SMILES for 8-nitrodibenzofuran-2-sulfonic acid is O=[N+]([O-])c1ccc2oc3ccc(S(=O)(=O)O)cc3c2c1.
What is the InChIKey of 8-nitrodibenzofuran-2-sulfonic acid?
The InChIKey is WDSKWVCHBHKUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO6S/c14-13(15)7-1-3-11-9(5-7)10-6-8(20(16,17)18)2-4-12(10)19-11/h1-6H,(H,16,17,18).
What are the key properties of 8-nitrodibenzofuran-2-sulfonic acid?
8-nitrodibenzofuran-2-sulfonic acid has a molecular weight of 293.26 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitrodibenzofuran-2-sulfonic acid is sourced from PubChem (CID 22116861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).