5-phenoxybenzene-1,2,3-triol

C12H10O4 — CID 14020516

IUPAC5-phenoxybenzene-1,2,3-triol
SMILESOc1cc(Oc2ccccc2)cc(O)c1O
InChIInChI=1S/C12H10O4/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,13-15H
InChIKeyQDJCQQIIXRKENN-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.60
Rot. Bonds2

About 5-phenoxybenzene-1,2,3-triol

5-phenoxybenzene-1,2,3-triol (PubChem CID 14020516) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-phenoxybenzene-1,2,3-triol.

Molecular Properties

Compound Name5-phenoxybenzene-1,2,3-triol
PubChem CID14020516
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name5-phenoxybenzene-1,2,3-triol
SMILESOc1cc(Oc2ccccc2)cc(O)c1O
InChIInChI=1S/C12H10O4/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,13-15H
InChIKeyQDJCQQIIXRKENN-UHFFFAOYSA-N
XLogP2.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
5-(2,3-dihydroxyphenoxy)benzene-1,2,3-triol
CID 19426542
5-bromo-3-phenoxybenzene-1,2-diol
CID 122706591
potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
4,6-diphenoxybenzene-1,3-diol
CID 90212443
2-bromo-6-chloro-4-phenoxyphenol
CID 164893883
boric acid;phenoxybenzene
CID 66799508
3-phenoxy-5-(trifluoromethyl)phenol
CID 66883076
potassium;hydride;phenoxybenzene
CID 173391576
2-methyl-4-phenoxyphenol
CID 23089676

Frequently Asked Questions

What is the IUPAC name of 5-phenoxybenzene-1,2,3-triol?
The IUPAC name of 5-phenoxybenzene-1,2,3-triol (CID 14020516) is 5-phenoxybenzene-1,2,3-triol.
What is the SMILES notation for 5-phenoxybenzene-1,2,3-triol?
The canonical SMILES for 5-phenoxybenzene-1,2,3-triol is Oc1cc(Oc2ccccc2)cc(O)c1O.
What is the InChIKey of 5-phenoxybenzene-1,2,3-triol?
The InChIKey is QDJCQQIIXRKENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,13-15H.
What are the key properties of 5-phenoxybenzene-1,2,3-triol?
5-phenoxybenzene-1,2,3-triol has a molecular weight of 218.21 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxybenzene-1,2,3-triol is sourced from PubChem (CID 14020516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).