phosphono dihydrogen phosphate

H4O7P2 — CID 1023

IUPACphosphono dihydrogen 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)
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-N
MW177.97 g/mol
LogP-0.81
Rot. Bonds2

About phosphono dihydrogen phosphate

phosphono dihydrogen phosphate (PubChem CID 1023) has the molecular formula H4O7P2 and a molecular weight of 177.97 g/mol. Its IUPAC name is phosphono dihydrogen phosphate.

Molecular Properties

Compound Namephosphono dihydrogen phosphate
PubChem CID1023
Molecular FormulaH4O7P2
Molecular Weight177.97 g/mol
Exact Mass177.94
IUPAC Namephosphono dihydrogen 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)
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-N
XLogP-0.81
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.97
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Triphosphoric acid
CID 983
Copper(II) pyrophosphate
CID 24940
Hypophosphoric acid
CID 24536
(Hydroxy(oxido)phosphoryl) phosphate
CID 4097574
Dihydrogen diphosphate
CID 4995
CID 21961011
CID 21961011
Hydron;phosphono phosphate
CID 173008659
Monothiopyrophosphoric acid
CID 3080913
Triphosphate(1-)
CID 23657868
Diphosphonic acid
CID 6326976
Pyrophosphate sodium salt
CID 22630756
Manganese hypophosphite monohydrate
CID 117063831

Frequently Asked Questions

What is the IUPAC name of phosphono dihydrogen phosphate?
The IUPAC name of phosphono dihydrogen phosphate (CID 1023) is phosphono dihydrogen phosphate.
What is the SMILES notation for phosphono dihydrogen phosphate?
The canonical SMILES for phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono dihydrogen phosphate?
The InChIKey is XPPKVPWEQAFLFU-UHFFFAOYSA-N. 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).
What are the key properties of phosphono dihydrogen phosphate?
phosphono dihydrogen phosphate has a molecular weight of 177.97 g/mol, XLogP of -0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono dihydrogen phosphate is sourced from PubChem (CID 1023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).