benzene-1,2,3-triol;diphosphono hydrogen phosphate

C6H11O13P3 — CID 87864287

IUPACbenzene-1,2,3-triol;diphosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)O.Oc1cccc(O)c1O
InChIInChI=1S/C6H6O3.H5O10P3/c7-4-2-1-3-5(8)6(4)9;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-3,7-9H;(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyUAGNXJHNKSQBQM-UHFFFAOYSA-N
MW384.06 g/mol
LogP0.11
Rot. Bonds4

About benzene-1,2,3-triol;diphosphono hydrogen phosphate

benzene-1,2,3-triol;diphosphono hydrogen phosphate (PubChem CID 87864287) has the molecular formula C6H11O13P3 and a molecular weight of 384.06 g/mol. Its IUPAC name is benzene-1,2,3-triol;diphosphono hydrogen phosphate.

Molecular Properties

Compound Namebenzene-1,2,3-triol;diphosphono hydrogen phosphate
PubChem CID87864287
Molecular FormulaC6H11O13P3
Molecular Weight384.06 g/mol
Exact Mass383.94
IUPAC Namebenzene-1,2,3-triol;diphosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)O.Oc1cccc(O)c1O
InChIInChI=1S/C6H6O3.H5O10P3/c7-4-2-1-3-5(8)6(4)9;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-3,7-9H;(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyUAGNXJHNKSQBQM-UHFFFAOYSA-N
XLogP0.11
TPSA231.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.06
LogP ≤ 50.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
CID 174668054
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
CID 170843855
CID 170843855
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
benzene-1,2,3-triol
CID 87074018
tris(2,3-dihydroxyphenyl) phosphate
CID 141021157
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
disodium;diphosphono hydrogen phosphate;hydride
CID 174474348
distrontium;diphosphono hydrogen phosphate;hydride
CID 174664429
CID 131848730
CID 131848730
benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate
CID 174927128
benzene-1,2,3-triol;bismuthane
CID 174447840

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;diphosphono hydrogen phosphate?
The IUPAC name of benzene-1,2,3-triol;diphosphono hydrogen phosphate (CID 87864287) is benzene-1,2,3-triol;diphosphono hydrogen phosphate.
What is the SMILES notation for benzene-1,2,3-triol;diphosphono hydrogen phosphate?
The canonical SMILES for benzene-1,2,3-triol;diphosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)O.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;diphosphono hydrogen phosphate?
The InChIKey is UAGNXJHNKSQBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.H5O10P3/c7-4-2-1-3-5(8)6(4)9;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-3,7-9H;(H,7,8)(H2,1,2,3)(H2,4,5,6).
What are the key properties of benzene-1,2,3-triol;diphosphono hydrogen phosphate?
benzene-1,2,3-triol;diphosphono hydrogen phosphate has a molecular weight of 384.06 g/mol, XLogP of 0.11, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;diphosphono hydrogen phosphate is sourced from PubChem (CID 87864287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).