benzene-1,2,3-triol;sulfuric acid

C6H8O7S — CID 121350878

IUPACbenzene-1,2,3-triol;sulfuric acid
SMILESO=S(=O)(O)O.Oc1cccc(O)c1O
InChIInChI=1S/C6H6O3.H2O4S/c7-4-2-1-3-5(8)6(4)9;1-5(2,3)4/h1-3,7-9H;(H2,1,2,3,4)
InChIKeyIQUAOMFSKNRAOL-UHFFFAOYSA-N
MW224.19 g/mol
LogP0.15
Rot. Bonds

About benzene-1,2,3-triol;sulfuric acid

benzene-1,2,3-triol;sulfuric acid (PubChem CID 121350878) has the molecular formula C6H8O7S and a molecular weight of 224.19 g/mol. Its IUPAC name is benzene-1,2,3-triol;sulfuric acid.

Molecular Properties

Compound Namebenzene-1,2,3-triol;sulfuric acid
PubChem CID121350878
Molecular FormulaC6H8O7S
Molecular Weight224.19 g/mol
Exact Mass224.00
IUPAC Namebenzene-1,2,3-triol;sulfuric acid
SMILESO=S(=O)(O)O.Oc1cccc(O)c1O
InChIInChI=1S/C6H6O3.H2O4S/c7-4-2-1-3-5(8)6(4)9;1-5(2,3)4/h1-3,7-9H;(H2,1,2,3,4)
InChIKeyIQUAOMFSKNRAOL-UHFFFAOYSA-N
XLogP0.15
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Catechol
CID 289
Pyrogallol
CID 1057
Resorcinol
CID 5054
Phloroglucinol
CID 359
1,2,4-Benzenetriol
CID 10787
1,3,5-Benzenetriol, hydrate (1:2)
CID 53233771
Phloroglucinol dihydrate
CID 80196
1,2,3,5-Tetrahydroxybenzene
CID 12
1,2,3-Benzenetriol, potassium salt (1:?)
CID 23688909
1,2,4,5-Benzenetetrol
CID 69464
Npc325333
CID 54110629
Pyrocatechol sulfate
CID 3083879

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;sulfuric acid?
The IUPAC name of benzene-1,2,3-triol;sulfuric acid (CID 121350878) is benzene-1,2,3-triol;sulfuric acid.
What is the SMILES notation for benzene-1,2,3-triol;sulfuric acid?
The canonical SMILES for benzene-1,2,3-triol;sulfuric acid is O=S(=O)(O)O.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;sulfuric acid?
The InChIKey is IQUAOMFSKNRAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.H2O4S/c7-4-2-1-3-5(8)6(4)9;1-5(2,3)4/h1-3,7-9H;(H2,1,2,3,4).
What are the key properties of benzene-1,2,3-triol;sulfuric acid?
benzene-1,2,3-triol;sulfuric acid has a molecular weight of 224.19 g/mol, XLogP of 0.15, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;sulfuric acid is sourced from PubChem (CID 121350878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).