diphosphono hydrogen phosphate;trimethyl phosphite

C3H14O13P4 — CID 18615319

IUPACdiphosphono hydrogen phosphate;trimethyl phosphite
SMILESCOP(OC)OC.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H9O3P.H5O10P3/c1-4-7(5-2)6-3;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-3H3;(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyJQQXEHAGIVZBBE-UHFFFAOYSA-N
MW382.03 g/mol
LogP0.46
Rot. Bonds7

About diphosphono hydrogen phosphate;trimethyl phosphite

diphosphono hydrogen phosphate;trimethyl phosphite (PubChem CID 18615319) has the molecular formula C3H14O13P4 and a molecular weight of 382.03 g/mol. Its IUPAC name is diphosphono hydrogen phosphate;trimethyl phosphite.

Molecular Properties

Compound Namediphosphono hydrogen phosphate;trimethyl phosphite
PubChem CID18615319
Molecular FormulaC3H14O13P4
Molecular Weight382.03 g/mol
Exact Mass381.94
IUPAC Namediphosphono hydrogen phosphate;trimethyl phosphite
SMILESCOP(OC)OC.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H9O3P.H5O10P3/c1-4-7(5-2)6-3;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-3H3;(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyJQQXEHAGIVZBBE-UHFFFAOYSA-N
XLogP0.46
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.03
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphosphono hydrogen phosphate;trimethyl phosphite?
The IUPAC name of diphosphono hydrogen phosphate;trimethyl phosphite (CID 18615319) is diphosphono hydrogen phosphate;trimethyl phosphite.
What is the SMILES notation for diphosphono hydrogen phosphate;trimethyl phosphite?
The canonical SMILES for diphosphono hydrogen phosphate;trimethyl phosphite is COP(OC)OC.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of diphosphono hydrogen phosphate;trimethyl phosphite?
The InChIKey is JQQXEHAGIVZBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O3P.H5O10P3/c1-4-7(5-2)6-3;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-3H3;(H,7,8)(H2,1,2,3)(H2,4,5,6).
What are the key properties of diphosphono hydrogen phosphate;trimethyl phosphite?
diphosphono hydrogen phosphate;trimethyl phosphite has a molecular weight of 382.03 g/mol, XLogP of 0.46, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diphosphono hydrogen phosphate;trimethyl phosphite is sourced from PubChem (CID 18615319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).