disodium;benzene-1,3-dicarboxylate

C8H4Na2O4 — CID 14535627

IUPACdisodium;benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C8H6O4.2Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyGZCKIUIIYCBICZ-UHFFFAOYSA-L
MW210.10 g/mol
LogP-7.58
Rot. Bonds2

About disodium;benzene-1,3-dicarboxylate

disodium;benzene-1,3-dicarboxylate (PubChem CID 14535627) has the molecular formula C8H4Na2O4 and a molecular weight of 210.10 g/mol. Its IUPAC name is disodium;benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;benzene-1,3-dicarboxylate
PubChem CID14535627
Molecular FormulaC8H4Na2O4
Molecular Weight210.10 g/mol
Exact Mass209.99
IUPAC Namedisodium;benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C8H6O4.2Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyGZCKIUIIYCBICZ-UHFFFAOYSA-L
XLogP-7.58
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.10
LogP ≤ 5-7.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of disodium;benzene-1,3-dicarboxylate?
The IUPAC name of disodium;benzene-1,3-dicarboxylate (CID 14535627) is disodium;benzene-1,3-dicarboxylate.
What is the SMILES notation for disodium;benzene-1,3-dicarboxylate?
The canonical SMILES for disodium;benzene-1,3-dicarboxylate is O=C([O-])c1cccc(C(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;benzene-1,3-dicarboxylate?
The InChIKey is GZCKIUIIYCBICZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4.2Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;benzene-1,3-dicarboxylate?
disodium;benzene-1,3-dicarboxylate has a molecular weight of 210.10 g/mol, XLogP of -7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzene-1,3-dicarboxylate is sourced from PubChem (CID 14535627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).