benzene-1,2,4-triol;ethanesulfonic acid

C12H24O12S3 — CID 173057683

IUPACbenzene-1,2,4-triol;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.CCS(=O)(=O)O.Oc1ccc(O)c(O)c1
InChIInChI=1S/C6H6O3.3C2H6O3S/c7-4-1-2-5(8)6(9)3-4;3*1-2-6(3,4)5/h1-3,7-9H;3*2H2,1H3,(H,3,4,5)
InChIKeyISWGVZAPLBJQDI-UHFFFAOYSA-N
MW456.51 g/mol
LogP0.49
Rot. Bonds3

About benzene-1,2,4-triol;ethanesulfonic acid

benzene-1,2,4-triol;ethanesulfonic acid (PubChem CID 173057683) has the molecular formula C12H24O12S3 and a molecular weight of 456.51 g/mol. Its IUPAC name is benzene-1,2,4-triol;ethanesulfonic acid.

Molecular Properties

Compound Namebenzene-1,2,4-triol;ethanesulfonic acid
PubChem CID173057683
Molecular FormulaC12H24O12S3
Molecular Weight456.51 g/mol
Exact Mass456.04
IUPAC Namebenzene-1,2,4-triol;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.CCS(=O)(=O)O.Oc1ccc(O)c(O)c1
InChIInChI=1S/C6H6O3.3C2H6O3S/c7-4-1-2-5(8)6(9)3-4;3*1-2-6(3,4)5/h1-3,7-9H;3*2H2,1H3,(H,3,4,5)
InChIKeyISWGVZAPLBJQDI-UHFFFAOYSA-N
XLogP0.49
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-triol;ethanesulfonic acid?
The IUPAC name of benzene-1,2,4-triol;ethanesulfonic acid (CID 173057683) is benzene-1,2,4-triol;ethanesulfonic acid.
What is the SMILES notation for benzene-1,2,4-triol;ethanesulfonic acid?
The canonical SMILES for benzene-1,2,4-triol;ethanesulfonic acid is CCS(=O)(=O)O.CCS(=O)(=O)O.CCS(=O)(=O)O.Oc1ccc(O)c(O)c1.
What is the InChIKey of benzene-1,2,4-triol;ethanesulfonic acid?
The InChIKey is ISWGVZAPLBJQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.3C2H6O3S/c7-4-1-2-5(8)6(9)3-4;3*1-2-6(3,4)5/h1-3,7-9H;3*2H2,1H3,(H,3,4,5).
What are the key properties of benzene-1,2,4-triol;ethanesulfonic acid?
benzene-1,2,4-triol;ethanesulfonic acid has a molecular weight of 456.51 g/mol, XLogP of 0.49, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-triol;ethanesulfonic acid is sourced from PubChem (CID 173057683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).