3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid

C6H6O6S2 — CID 23379971

IUPAC3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(O)c(O)c(SO)c1
InChIInChI=1S/C6H6O6S2/c7-4-1-3(14(10,11)12)2-5(13-9)6(4)8/h1-2,7-9H,(H,10,11,12)
InChIKeyQEKNZSWIQYTBGZ-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.91
Rot. Bonds2

About 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid

3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid (PubChem CID 23379971) has the molecular formula C6H6O6S2 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid
PubChem CID23379971
Molecular FormulaC6H6O6S2
Molecular Weight238.24 g/mol
Exact Mass237.96
IUPAC Name3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(O)c(O)c(SO)c1
InChIInChI=1S/C6H6O6S2/c7-4-1-3(14(10,11)12)2-5(13-9)6(4)8/h1-2,7-9H,(H,10,11,12)
InChIKeyQEKNZSWIQYTBGZ-UHFFFAOYSA-N
XLogP0.91
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
Chromotropic acid sodium salt
CID 88518702
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
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
6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20736961

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid?
The IUPAC name of 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid (CID 23379971) is 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid.
What is the SMILES notation for 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid?
The canonical SMILES for 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid is O=S(=O)(O)c1cc(O)c(O)c(SO)c1.
What is the InChIKey of 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid?
The InChIKey is QEKNZSWIQYTBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6S2/c7-4-1-3(14(10,11)12)2-5(13-9)6(4)8/h1-2,7-9H,(H,10,11,12).
What are the key properties of 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid?
3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid has a molecular weight of 238.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid is sourced from PubChem (CID 23379971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).