benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate

C6H13O9P3 — CID 174927128

IUPACbenzene-1,3-diol;phosphane;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.Oc1cccc(O)c1.P
InChIInChI=1S/C6H6O2.H4O7P2.H3P/c7-5-2-1-3-6(8)4-5;1-8(2,3)7-9(4,5)6;/h1-4,7-8H;(H2,1,2,3)(H2,4,5,6);1H3
InChIKeyZIKMKQRCPYNVGP-UHFFFAOYSA-N
MW322.08 g/mol
LogP0.34
Rot. Bonds2

About benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate

benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate (PubChem CID 174927128) has the molecular formula C6H13O9P3 and a molecular weight of 322.08 g/mol. Its IUPAC name is benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate.

Molecular Properties

Compound Namebenzene-1,3-diol;phosphane;phosphono dihydrogen phosphate
PubChem CID174927128
Molecular FormulaC6H13O9P3
Molecular Weight322.08 g/mol
Exact Mass321.98
IUPAC Namebenzene-1,3-diol;phosphane;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.Oc1cccc(O)c1.P
InChIInChI=1S/C6H6O2.H4O7P2.H3P/c7-5-2-1-3-6(8)4-5;1-8(2,3)7-9(4,5)6;/h1-4,7-8H;(H2,1,2,3)(H2,4,5,6);1H3
InChIKeyZIKMKQRCPYNVGP-UHFFFAOYSA-N
XLogP0.34
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.08
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
benzene-1,3-diol;phosphoric acid
CID 87069465
benzene-1,3-diol;phosphoric acid
CID 66603395
bis(benzene-1,3-diol);formaldehyde
CID 174734201
(3-hydroxyphenoxy) dihydrogen phosphate
CID 150935561
bis(benzene-1,3-diol);hydrate
CID 174320343
bis(benzene-1,3-diol);methane
CID 70633400
benzene-1,3-diol;tris(yttrium)
CID 23386139
benzene-1,3-diol;bis(rutherfordium)
CID 140661178
benzene-1,3-diol;formaldehyde;silver
CID 174852688
magnesium;benzene-1,3-diol;oxygen(2-)
CID 158172570
benzene-1,2,3-triol;diphosphono hydrogen phosphate
CID 87864287

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate?
The IUPAC name of benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate (CID 174927128) is benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate.
What is the SMILES notation for benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate?
The canonical SMILES for benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.Oc1cccc(O)c1.P.
What is the InChIKey of benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate?
The InChIKey is ZIKMKQRCPYNVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.H4O7P2.H3P/c7-5-2-1-3-6(8)4-5;1-8(2,3)7-9(4,5)6;/h1-4,7-8H;(H2,1,2,3)(H2,4,5,6);1H3.
What are the key properties of benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate?
benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate has a molecular weight of 322.08 g/mol, XLogP of 0.34, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;phosphane;phosphono dihydrogen phosphate is sourced from PubChem (CID 174927128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).