disodium;4-(4-carboxylatophenyl)benzoate;hydrate

C14H10Na2O5 — CID 139638237

IUPACdisodium;4-(4-carboxylatophenyl)benzoate;hydrate
SMILESO.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C14H10O4.2Na.H2O/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;;;/h1-8H,(H,15,16)(H,17,18);;;1H2/q;2*+1;/p-2
InChIKeyFCQIVXVNWZHZJD-UHFFFAOYSA-L
MW304.21 g/mol
LogP-6.74
Rot. Bonds3

About disodium;4-(4-carboxylatophenyl)benzoate;hydrate

disodium;4-(4-carboxylatophenyl)benzoate;hydrate (PubChem CID 139638237) has the molecular formula C14H10Na2O5 and a molecular weight of 304.21 g/mol. Its IUPAC name is disodium;4-(4-carboxylatophenyl)benzoate;hydrate.

Molecular Properties

Compound Namedisodium;4-(4-carboxylatophenyl)benzoate;hydrate
PubChem CID139638237
Molecular FormulaC14H10Na2O5
Molecular Weight304.21 g/mol
Exact Mass304.03
IUPAC Namedisodium;4-(4-carboxylatophenyl)benzoate;hydrate
SMILESO.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C14H10O4.2Na.H2O/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;;;/h1-8H,(H,15,16)(H,17,18);;;1H2/q;2*+1;/p-2
InChIKeyFCQIVXVNWZHZJD-UHFFFAOYSA-L
XLogP-6.74
TPSA111.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 5-6.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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dilithium;terephthalate
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dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629
6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate
CID 139686733
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
mercury(2+);bis(4-methylbenzoate)
CID 22604467
disodium;benzoate
CID 159580825
azanium 4-methylbenzoate
CID 67114247
benzoate tetrahydrate
CID 18510013

Frequently Asked Questions

What is the IUPAC name of disodium;4-(4-carboxylatophenyl)benzoate;hydrate?
The IUPAC name of disodium;4-(4-carboxylatophenyl)benzoate;hydrate (CID 139638237) is disodium;4-(4-carboxylatophenyl)benzoate;hydrate.
What is the SMILES notation for disodium;4-(4-carboxylatophenyl)benzoate;hydrate?
The canonical SMILES for disodium;4-(4-carboxylatophenyl)benzoate;hydrate is O.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-(4-carboxylatophenyl)benzoate;hydrate?
The InChIKey is FCQIVXVNWZHZJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O4.2Na.H2O/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;;;/h1-8H,(H,15,16)(H,17,18);;;1H2/q;2*+1;/p-2.
What are the key properties of disodium;4-(4-carboxylatophenyl)benzoate;hydrate?
disodium;4-(4-carboxylatophenyl)benzoate;hydrate has a molecular weight of 304.21 g/mol, XLogP of -6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(4-carboxylatophenyl)benzoate;hydrate is sourced from PubChem (CID 139638237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).