bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate

C12H18O17P4 — CID 174668054

IUPACbis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C6H6O2.H6O13P4/c2*7-5-2-1-3-6(8)4-5;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h2*1-4,7-8H;(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)
InChIKeyFNIAKEBSHQGFOC-UHFFFAOYSA-N
MW558.16 g/mol
LogP1.62
Rot. Bonds6

About bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate

bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate (PubChem CID 174668054) has the molecular formula C12H18O17P4 and a molecular weight of 558.16 g/mol. Its IUPAC name is bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Namebis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
PubChem CID174668054
Molecular FormulaC12H18O17P4
Molecular Weight558.16 g/mol
Exact Mass557.95
IUPAC Namebis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C6H6O2.H6O13P4/c2*7-5-2-1-3-6(8)4-5;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h2*1-4,7-8H;(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)
InChIKeyFNIAKEBSHQGFOC-UHFFFAOYSA-N
XLogP1.62
TPSA298.27 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.16
LogP ≤ 51.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate
CID 174927128
benzene-1,3-diol;phosphoric acid
CID 87069465
benzene-1,3-diol;phosphoric acid
CID 66603395
benzene-1,2,3-triol;diphosphono hydrogen phosphate
CID 87864287
[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87631179
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
(3-hydroxyphenoxy) dihydrogen phosphate
CID 150935561
bis(benzene-1,3-diol);formaldehyde
CID 174734201
bis(benzene-1,3-diol);hydrate
CID 174320343
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
benzene-1,3-diol;tris(yttrium)
CID 23386139
CID 170843855
CID 170843855

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate (CID 174668054) is bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.Oc1cccc(O)c1.Oc1cccc(O)c1.
What is the InChIKey of bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate?
The InChIKey is FNIAKEBSHQGFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O2.H6O13P4/c2*7-5-2-1-3-6(8)4-5;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h2*1-4,7-8H;(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6).
What are the key properties of bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate?
bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate has a molecular weight of 558.16 g/mol, XLogP of 1.62, 6 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-diol);[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174668054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).