disodium;ethane-1,2-diol;dibenzoate

C16H16Na2O6 — CID 174948122

IUPACdisodium;ethane-1,2-diol;dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.OCCO.[Na+].[Na+]
InChIInChI=1S/2C7H6O2.C2H6O2.2Na/c2*8-7(9)6-4-2-1-3-5-6;3-1-2-4;;/h2*1-5H,(H,8,9);3-4H,1-2H2;;/q;;;2*+1/p-2
InChIKeyWENQLJJEHVMDDR-UHFFFAOYSA-L
MW350.28 g/mol
LogP-6.92
Rot. Bonds3

About disodium;ethane-1,2-diol;dibenzoate

disodium;ethane-1,2-diol;dibenzoate (PubChem CID 174948122) has the molecular formula C16H16Na2O6 and a molecular weight of 350.28 g/mol. Its IUPAC name is disodium;ethane-1,2-diol;dibenzoate.

Molecular Properties

Compound Namedisodium;ethane-1,2-diol;dibenzoate
PubChem CID174948122
Molecular FormulaC16H16Na2O6
Molecular Weight350.28 g/mol
Exact Mass350.07
IUPAC Namedisodium;ethane-1,2-diol;dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.OCCO.[Na+].[Na+]
InChIInChI=1S/2C7H6O2.C2H6O2.2Na/c2*8-7(9)6-4-2-1-3-5-6;3-1-2-4;;/h2*1-5H,(H,8,9);3-4H,1-2H2;;/q;;;2*+1/p-2
InChIKeyWENQLJJEHVMDDR-UHFFFAOYSA-L
XLogP-6.92
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 5-6.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;formaldehyde;benzoate
CID 159976581
azanium benzoate
CID 15830
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
triazanium;tribenzoate
CID 161450646

Frequently Asked Questions

What is the IUPAC name of disodium;ethane-1,2-diol;dibenzoate?
The IUPAC name of disodium;ethane-1,2-diol;dibenzoate (CID 174948122) is disodium;ethane-1,2-diol;dibenzoate.
What is the SMILES notation for disodium;ethane-1,2-diol;dibenzoate?
The canonical SMILES for disodium;ethane-1,2-diol;dibenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.OCCO.[Na+].[Na+].
What is the InChIKey of disodium;ethane-1,2-diol;dibenzoate?
The InChIKey is WENQLJJEHVMDDR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O2.C2H6O2.2Na/c2*8-7(9)6-4-2-1-3-5-6;3-1-2-4;;/h2*1-5H,(H,8,9);3-4H,1-2H2;;/q;;;2*+1/p-2.
What are the key properties of disodium;ethane-1,2-diol;dibenzoate?
disodium;ethane-1,2-diol;dibenzoate has a molecular weight of 350.28 g/mol, XLogP of -6.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;ethane-1,2-diol;dibenzoate is sourced from PubChem (CID 174948122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).