tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride

C7H7FK4Na3O13P3 — CID 174496017

IUPACtetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride
SMILESO=C([O-])c1ccccc1.O=P([O-])(O)O.O=P([O-])([O-])OP(=O)([O-])[O-].[F-].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H6O2.FH.4K.3Na.H4O7P2.H3O4P/c8-7(9)6-4-2-1-3-5-6;;;;;;;;;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1-5H,(H,8,9);1H;;;;;;;;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)/q;;7*+1;;/p-7
InChIKeyMLDGXRCBRNSFRW-UHFFFAOYSA-G
MW636.40 g/mol
LogP-28.82
Rot. Bonds3

About tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride

tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride (PubChem CID 174496017) has the molecular formula C7H7FK4Na3O13P3 and a molecular weight of 636.40 g/mol. Its IUPAC name is tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride.

Molecular Properties

Compound Nametetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride
PubChem CID174496017
Molecular FormulaC7H7FK4Na3O13P3
Molecular Weight636.40 g/mol
Exact Mass635.73
IUPAC Nametetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride
SMILESO=C([O-])c1ccccc1.O=P([O-])(O)O.O=P([O-])([O-])OP(=O)([O-])[O-].[F-].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H6O2.FH.4K.3Na.H4O7P2.H3O4P/c8-7(9)6-4-2-1-3-5-6;;;;;;;;;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1-5H,(H,8,9);1H;;;;;;;;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)/q;;7*+1;;/p-7
InChIKeyMLDGXRCBRNSFRW-UHFFFAOYSA-G
XLogP-28.82
TPSA256.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.40
LogP ≤ 5-28.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

disodium;dihydrogen phosphate;benzoate
CID 140714238
sodium;formaldehyde;benzoate
CID 159976581
azanium benzoate
CID 15830
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
cerium(3+) tribenzoate
CID 6452877
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride?
The IUPAC name of tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride (CID 174496017) is tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride.
What is the SMILES notation for tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride?
The canonical SMILES for tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride is O=C([O-])c1ccccc1.O=P([O-])(O)O.O=P([O-])([O-])OP(=O)([O-])[O-].[F-].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride?
The InChIKey is MLDGXRCBRNSFRW-UHFFFAOYSA-G. The full InChI is InChI=1S/C7H6O2.FH.4K.3Na.H4O7P2.H3O4P/c8-7(9)6-4-2-1-3-5-6;;;;;;;;;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1-5H,(H,8,9);1H;;;;;;;;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)/q;;7*+1;;/p-7.
What are the key properties of tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride?
tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride has a molecular weight of 636.40 g/mol, XLogP of -28.82, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;trisodium;dihydrogen phosphate;phosphonato phosphate;benzoate;fluoride is sourced from PubChem (CID 174496017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).