4,5-dihydroxybenzene-1,3-disulfonic acid

C6H6O8S2 — CID 9002

IUPAC4,5-dihydroxybenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyXXAXVMUWHZHZMJ-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.41
Rot. Bonds2

About 4,5-dihydroxybenzene-1,3-disulfonic acid

4,5-dihydroxybenzene-1,3-disulfonic acid (PubChem CID 9002) has the molecular formula C6H6O8S2 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4,5-dihydroxybenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4,5-dihydroxybenzene-1,3-disulfonic acid
PubChem CID9002
Molecular FormulaC6H6O8S2
Molecular Weight270.24 g/mol
Exact Mass269.95
IUPAC Name4,5-dihydroxybenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyXXAXVMUWHZHZMJ-UHFFFAOYSA-N
XLogP-0.41
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.41
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'}

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Related Compounds

Tiron
CID 9001
Tiferron
CID 24181945
Phenoldisulfonic acid
CID 66787
Tiron monohydrate
CID 2723960
3,4-Dihydroxybenzenesulfonic acid
CID 189003
o-Phenolsulfonic acid
CID 11867
Disodium;4,5-dihydroxybenzene-1,3-disulfonate
CID 101633791
CID 45157437
CID 45157437
CID 131674010
CID 131674010
3,4-Dihydroxybenzenesulfonate
CID 6857466
1,2-Benzenediol, 3,5-bis((trifluoromethyl)sulfonyl)-
CID 3079413
2,3-Dihydroxybenzenesulfonate
CID 9543247

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxybenzene-1,3-disulfonic acid?
The IUPAC name of 4,5-dihydroxybenzene-1,3-disulfonic acid (CID 9002) is 4,5-dihydroxybenzene-1,3-disulfonic acid.
What is the SMILES notation for 4,5-dihydroxybenzene-1,3-disulfonic acid?
The canonical SMILES for 4,5-dihydroxybenzene-1,3-disulfonic acid is O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4,5-dihydroxybenzene-1,3-disulfonic acid?
The InChIKey is XXAXVMUWHZHZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14).
What are the key properties of 4,5-dihydroxybenzene-1,3-disulfonic acid?
4,5-dihydroxybenzene-1,3-disulfonic acid has a molecular weight of 270.24 g/mol, XLogP of -0.41, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxybenzene-1,3-disulfonic acid is sourced from PubChem (CID 9002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).