3-phenylbenzene-1,2-diol;sulfurous acid

C12H12O5S — CID 174366785

IUPAC3-phenylbenzene-1,2-diol;sulfurous acid
SMILESO=S(O)O.Oc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C12H10O2.H2O3S/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-4(2)3/h1-8,13-14H;(H2,1,2,3)
InChIKeyREFIFJIURJJGPK-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.45
Rot. Bonds1

About 3-phenylbenzene-1,2-diol;sulfurous acid

3-phenylbenzene-1,2-diol;sulfurous acid (PubChem CID 174366785) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-phenylbenzene-1,2-diol;sulfurous acid.

Molecular Properties

Compound Name3-phenylbenzene-1,2-diol;sulfurous acid
PubChem CID174366785
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name3-phenylbenzene-1,2-diol;sulfurous acid
SMILESO=S(O)O.Oc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C12H10O2.H2O3S/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-4(2)3/h1-8,13-14H;(H2,1,2,3)
InChIKeyREFIFJIURJJGPK-UHFFFAOYSA-N
XLogP2.45
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylbenzene-1,2-diol;sulfurous acid?
The IUPAC name of 3-phenylbenzene-1,2-diol;sulfurous acid (CID 174366785) is 3-phenylbenzene-1,2-diol;sulfurous acid.
What is the SMILES notation for 3-phenylbenzene-1,2-diol;sulfurous acid?
The canonical SMILES for 3-phenylbenzene-1,2-diol;sulfurous acid is O=S(O)O.Oc1cccc(-c2ccccc2)c1O.
What is the InChIKey of 3-phenylbenzene-1,2-diol;sulfurous acid?
The InChIKey is REFIFJIURJJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.H2O3S/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-4(2)3/h1-8,13-14H;(H2,1,2,3).
What are the key properties of 3-phenylbenzene-1,2-diol;sulfurous acid?
3-phenylbenzene-1,2-diol;sulfurous acid has a molecular weight of 268.29 g/mol, XLogP of 2.45, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbenzene-1,2-diol;sulfurous acid is sourced from PubChem (CID 174366785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).