3,4,5-trihydroxybenzenesulfonic acid

C6H6O6S — CID 15787789

IUPAC3,4,5-trihydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12)
InChIKeyVCNCOKVOWKMRGJ-UHFFFAOYSA-N
MW206.17 g/mol
LogP0.05
Rot. Bonds1

About 3,4,5-trihydroxybenzenesulfonic acid

3,4,5-trihydroxybenzenesulfonic acid (PubChem CID 15787789) has the molecular formula C6H6O6S and a molecular weight of 206.17 g/mol. Its IUPAC name is 3,4,5-trihydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3,4,5-trihydroxybenzenesulfonic acid
PubChem CID15787789
Molecular FormulaC6H6O6S
Molecular Weight206.17 g/mol
Exact Mass205.99
IUPAC Name3,4,5-trihydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12)
InChIKeyVCNCOKVOWKMRGJ-UHFFFAOYSA-N
XLogP0.05
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 50.05
H-Bond Donors ≤ 54
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

sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid
CID 23379971
Chromotropic acid sodium salt
CID 88518702
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
CID 87126465
CID 87126465
4-hydroxy-3,5-diiodobenzenesulfonic acid;zinc
CID 170842937
sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid
CID 54605355
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid
CID 91023682
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
4,9-dihydroxyanthracene-2-sulfonic acid
CID 141399647
CID 173394881
CID 173394881

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxybenzenesulfonic acid?
The IUPAC name of 3,4,5-trihydroxybenzenesulfonic acid (CID 15787789) is 3,4,5-trihydroxybenzenesulfonic acid.
What is the SMILES notation for 3,4,5-trihydroxybenzenesulfonic acid?
The canonical SMILES for 3,4,5-trihydroxybenzenesulfonic acid is O=S(=O)(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxybenzenesulfonic acid?
The InChIKey is VCNCOKVOWKMRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12).
What are the key properties of 3,4,5-trihydroxybenzenesulfonic acid?
3,4,5-trihydroxybenzenesulfonic acid has a molecular weight of 206.17 g/mol, XLogP of 0.05, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxybenzenesulfonic acid is sourced from PubChem (CID 15787789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).