disodium;4-carboxybenzene-1,3-dicarboxylate

C9H4Na2O6 — CID 70295725

IUPACdisodium;4-carboxybenzene-1,3-dicarboxylate
SMILESO=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C9H6O6.2Na/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyBMANGTQYTVNZSD-UHFFFAOYSA-L
MW254.10 g/mol
LogP-7.88
Rot. Bonds3

About disodium;4-carboxybenzene-1,3-dicarboxylate

disodium;4-carboxybenzene-1,3-dicarboxylate (PubChem CID 70295725) has the molecular formula C9H4Na2O6 and a molecular weight of 254.10 g/mol. Its IUPAC name is disodium;4-carboxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;4-carboxybenzene-1,3-dicarboxylate
PubChem CID70295725
Molecular FormulaC9H4Na2O6
Molecular Weight254.10 g/mol
Exact Mass253.98
IUPAC Namedisodium;4-carboxybenzene-1,3-dicarboxylate
SMILESO=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C9H6O6.2Na/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyBMANGTQYTVNZSD-UHFFFAOYSA-L
XLogP-7.88
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 5-7.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzene;benzene-1,2,4-tricarboxylate
CID 19097982
sodium 2,4,5-tricarboxybenzoate
CID 100958061
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
CID 173357348
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
CID 141107559
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-iodoterephthalate
CID 23436472
dipotassium;4-(4-fluorobenzoyl)benzene-1,3-dicarboxylate
CID 101195591
4-(2,4-dicarboxylatophenyl)benzene-1,3-dicarboxylate;formaldehyde;tetrakis(rubidium(1+))
CID 90474756
sodium 3-carboxybenzoate
CID 23668865
4-carbonochloridoylphthalic acid
CID 15105982

Frequently Asked Questions

What is the IUPAC name of disodium;4-carboxybenzene-1,3-dicarboxylate?
The IUPAC name of disodium;4-carboxybenzene-1,3-dicarboxylate (CID 70295725) is disodium;4-carboxybenzene-1,3-dicarboxylate.
What is the SMILES notation for disodium;4-carboxybenzene-1,3-dicarboxylate?
The canonical SMILES for disodium;4-carboxybenzene-1,3-dicarboxylate is O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;4-carboxybenzene-1,3-dicarboxylate?
The InChIKey is BMANGTQYTVNZSD-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H6O6.2Na/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);;/q;2*+1/p-2.
What are the key properties of disodium;4-carboxybenzene-1,3-dicarboxylate?
disodium;4-carboxybenzene-1,3-dicarboxylate has a molecular weight of 254.10 g/mol, XLogP of -7.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-carboxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 70295725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).