disodium;4-(4-carboxylatobenzoyl)benzoate

C15H8Na2O5 — CID 20554629

IUPACdisodium;4-(4-carboxylatobenzoyl)benzoate
SMILESO=C([O-])c1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C15H10O5.2Na/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;;/h1-8H,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyUGBRTNCAISRVPZ-UHFFFAOYSA-L
MW314.20 g/mol
LogP-6.35
Rot. Bonds4

About disodium;4-(4-carboxylatobenzoyl)benzoate

disodium;4-(4-carboxylatobenzoyl)benzoate (PubChem CID 20554629) has the molecular formula C15H8Na2O5 and a molecular weight of 314.20 g/mol. Its IUPAC name is disodium;4-(4-carboxylatobenzoyl)benzoate.

Molecular Properties

Compound Namedisodium;4-(4-carboxylatobenzoyl)benzoate
PubChem CID20554629
Molecular FormulaC15H8Na2O5
Molecular Weight314.20 g/mol
Exact Mass314.02
IUPAC Namedisodium;4-(4-carboxylatobenzoyl)benzoate
SMILESO=C([O-])c1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C15H10O5.2Na/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;;/h1-8H,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyUGBRTNCAISRVPZ-UHFFFAOYSA-L
XLogP-6.35
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 5-6.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azanium;sodium;terephthalate
CID 18352242
disodium;ethene;terephthalate
CID 175257755
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
terephthalate;vanadium(4+)
CID 157213578
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
4-(4-nitrobenzoyl)benzoate
CID 6943506
disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
CID 76562419
ethane-1,2-diol;iron(2+);terephthalate
CID 174939039
cesium 4-hydroxybenzoate
CID 162003528
sodium 4-(bromomethyl)benzoate
CID 23662147
mercury(2+);bis(4-methylbenzoate)
CID 22604467

Frequently Asked Questions

What is the IUPAC name of disodium;4-(4-carboxylatobenzoyl)benzoate?
The IUPAC name of disodium;4-(4-carboxylatobenzoyl)benzoate (CID 20554629) is disodium;4-(4-carboxylatobenzoyl)benzoate.
What is the SMILES notation for disodium;4-(4-carboxylatobenzoyl)benzoate?
The canonical SMILES for disodium;4-(4-carboxylatobenzoyl)benzoate is O=C([O-])c1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-(4-carboxylatobenzoyl)benzoate?
The InChIKey is UGBRTNCAISRVPZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H10O5.2Na/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;;/h1-8H,(H,17,18)(H,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;4-(4-carboxylatobenzoyl)benzoate?
disodium;4-(4-carboxylatobenzoyl)benzoate has a molecular weight of 314.20 g/mol, XLogP of -6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(4-carboxylatobenzoyl)benzoate is sourced from PubChem (CID 20554629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).