phosphono hydrogen phosphate

H3O7P2- — CID 1058

IUPACphosphono hydrogen phosphate
SMILESO=P([O-])(O)OP(=O)(O)O
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-M
MW176.96 g/mol
LogP-1.44
Rot. Bonds2

About phosphono hydrogen phosphate

phosphono hydrogen phosphate (PubChem CID 1058) has the molecular formula H3O7P2- and a molecular weight of 176.96 g/mol. Its IUPAC name is phosphono hydrogen phosphate.

Molecular Properties

Compound Namephosphono hydrogen phosphate
PubChem CID1058
Molecular FormulaH3O7P2-
Molecular Weight176.96 g/mol
Exact Mass176.94
IUPAC Namephosphono hydrogen phosphate
SMILESO=P([O-])(O)OP(=O)(O)O
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-M
XLogP-1.44
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.96
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphoric Acid
CID 1004
Pyrophosphate
CID 644102
Pyrophosphoric acid
CID 1023
Dihydrogenphosphate
CID 1003
(3H)Phosphoric acid
CID 3084191
Hydrogen phosphate
CID 3681305
Lead hypophosphite
CID 118984373
Hydrogen phosphate;hydron
CID 172995034
Dihydrogen phosphate;hydron
CID 173209996
Magnesium dihydrogen pyrophosphate
CID 72941526
Manganese hypophosphite
CID 118984371
Calcium dihydrogen pyrophosphate
CID 56842605

Frequently Asked Questions

What is the IUPAC name of phosphono hydrogen phosphate?
The IUPAC name of phosphono hydrogen phosphate (CID 1058) is phosphono hydrogen phosphate.
What is the SMILES notation for phosphono hydrogen phosphate?
The canonical SMILES for phosphono hydrogen phosphate is O=P([O-])(O)OP(=O)(O)O.
What is the InChIKey of phosphono hydrogen phosphate?
The InChIKey is XPPKVPWEQAFLFU-UHFFFAOYSA-M. The full InChI is InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1.
What are the key properties of phosphono hydrogen phosphate?
phosphono hydrogen phosphate has a molecular weight of 176.96 g/mol, XLogP of -1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono hydrogen phosphate is sourced from PubChem (CID 1058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).