sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite

C8H7NaO7S — CID 23682481

IUPACsodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite
SMILESO=C(O)c1cccc(C(=O)O)c1.O=S([O-])O.[Na+]
InChIInChI=1S/C8H6O4.Na.H2O3S/c9-7(10)5-2-1-3-6(4-5)8(11)12;;1-4(2)3/h1-4H,(H,9,10)(H,11,12);;(H2,1,2,3)/q;+1;/p-1
InChIKeyDXZCLZCUMYUFAE-UHFFFAOYSA-M
MW270.19 g/mol
LogP-2.57
Rot. Bonds2

About sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite

sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite (PubChem CID 23682481) has the molecular formula C8H7NaO7S and a molecular weight of 270.19 g/mol. Its IUPAC name is sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite.

Molecular Properties

Compound Namesodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite
PubChem CID23682481
Molecular FormulaC8H7NaO7S
Molecular Weight270.19 g/mol
Exact Mass269.98
IUPAC Namesodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite
SMILESO=C(O)c1cccc(C(=O)O)c1.O=S([O-])O.[Na+]
InChIInChI=1S/C8H6O4.Na.H2O3S/c9-7(10)5-2-1-3-6(4-5)8(11)12;;1-4(2)3/h1-4H,(H,9,10)(H,11,12);;(H2,1,2,3)/q;+1;/p-1
InChIKeyDXZCLZCUMYUFAE-UHFFFAOYSA-M
XLogP-2.57
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 5-2.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-carboxybenzoate
CID 23668865
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
calcium;3-carboxybenzoate;hydroxide
CID 140685957
3-carboxybenzenesulfinate;tungsten
CID 58105249
3-(3-carboxybenzoyl)benzoic acid
CID 754396

Frequently Asked Questions

What is the IUPAC name of sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite?
The IUPAC name of sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite (CID 23682481) is sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite.
What is the SMILES notation for sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite?
The canonical SMILES for sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite is O=C(O)c1cccc(C(=O)O)c1.O=S([O-])O.[Na+].
What is the InChIKey of sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite?
The InChIKey is DXZCLZCUMYUFAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4.Na.H2O3S/c9-7(10)5-2-1-3-6(4-5)8(11)12;;1-4(2)3/h1-4H,(H,9,10)(H,11,12);;(H2,1,2,3)/q;+1;/p-1.
What are the key properties of sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite?
sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite has a molecular weight of 270.19 g/mol, XLogP of -2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite is sourced from PubChem (CID 23682481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).