bis(benzene-1,3-diol);hydrate

C12H14O5 — CID 174320343

IUPACbis(benzene-1,3-diol);hydrate
SMILESO.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C6H6O2.H2O/c2*7-5-2-1-3-6(8)4-5;/h2*1-4,7-8H;1H2
InChIKeyHMJNELPHOPFDHO-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.37
Rot. Bonds

About bis(benzene-1,3-diol);hydrate

bis(benzene-1,3-diol);hydrate (PubChem CID 174320343) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is bis(benzene-1,3-diol);hydrate.

Molecular Properties

Compound Namebis(benzene-1,3-diol);hydrate
PubChem CID174320343
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namebis(benzene-1,3-diol);hydrate
SMILESO.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C6H6O2.H2O/c2*7-5-2-1-3-6(8)4-5;/h2*1-4,7-8H;1H2
InChIKeyHMJNELPHOPFDHO-UHFFFAOYSA-N
XLogP1.37
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 70633400
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CID 140661178
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CID 174734201
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CID 66603395
benzene-1,3-diol;phosphoric acid
CID 87069465
benzene-1,2-diol;bis(benzene-1,3-diol);benzene-1,2,3-triol
CID 160586828
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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-diol);hydrate?
The IUPAC name of bis(benzene-1,3-diol);hydrate (CID 174320343) is bis(benzene-1,3-diol);hydrate.
What is the SMILES notation for bis(benzene-1,3-diol);hydrate?
The canonical SMILES for bis(benzene-1,3-diol);hydrate is O.Oc1cccc(O)c1.Oc1cccc(O)c1.
What is the InChIKey of bis(benzene-1,3-diol);hydrate?
The InChIKey is HMJNELPHOPFDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O2.H2O/c2*7-5-2-1-3-6(8)4-5;/h2*1-4,7-8H;1H2.
What are the key properties of bis(benzene-1,3-diol);hydrate?
bis(benzene-1,3-diol);hydrate has a molecular weight of 238.24 g/mol, XLogP of 1.37, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-diol);hydrate is sourced from PubChem (CID 174320343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).