disodium;dihydrogen phosphate;benzoate

C7H7Na2O6P — CID 140714238

IUPACdisodium;dihydrogen phosphate;benzoate
SMILESO=C([O-])c1ccccc1.O=P([O-])(O)O.[Na+].[Na+]
InChIInChI=1S/C7H6O2.2Na.H3O4P/c8-7(9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H,(H,8,9);;;(H3,1,2,3,4)/q;2*+1;/p-2
InChIKeyHDNRWEYMGPDKFT-UHFFFAOYSA-L
MW264.08 g/mol
LogP-7.50
Rot. Bonds1

About disodium;dihydrogen phosphate;benzoate

disodium;dihydrogen phosphate;benzoate (PubChem CID 140714238) has the molecular formula C7H7Na2O6P and a molecular weight of 264.08 g/mol. Its IUPAC name is disodium;dihydrogen phosphate;benzoate.

Molecular Properties

Compound Namedisodium;dihydrogen phosphate;benzoate
PubChem CID140714238
Molecular FormulaC7H7Na2O6P
Molecular Weight264.08 g/mol
Exact Mass263.98
IUPAC Namedisodium;dihydrogen phosphate;benzoate
SMILESO=C([O-])c1ccccc1.O=P([O-])(O)O.[Na+].[Na+]
InChIInChI=1S/C7H6O2.2Na.H3O4P/c8-7(9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H,(H,8,9);;;(H3,1,2,3,4)/q;2*+1;/p-2
InChIKeyHDNRWEYMGPDKFT-UHFFFAOYSA-L
XLogP-7.50
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 5-7.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride
CID 174496017
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
triazanium;tribenzoate
CID 161450646
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421

Frequently Asked Questions

What is the IUPAC name of disodium;dihydrogen phosphate;benzoate?
The IUPAC name of disodium;dihydrogen phosphate;benzoate (CID 140714238) is disodium;dihydrogen phosphate;benzoate.
What is the SMILES notation for disodium;dihydrogen phosphate;benzoate?
The canonical SMILES for disodium;dihydrogen phosphate;benzoate is O=C([O-])c1ccccc1.O=P([O-])(O)O.[Na+].[Na+].
What is the InChIKey of disodium;dihydrogen phosphate;benzoate?
The InChIKey is HDNRWEYMGPDKFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O2.2Na.H3O4P/c8-7(9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H,(H,8,9);;;(H3,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;dihydrogen phosphate;benzoate?
disodium;dihydrogen phosphate;benzoate has a molecular weight of 264.08 g/mol, XLogP of -7.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dihydrogen phosphate;benzoate is sourced from PubChem (CID 140714238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).