3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid

C6H8O8S2 — CID 18374249

IUPAC3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid
SMILESO=S(=O)(O)C1=CC(O)(S(=O)(=O)O)C(O)C=C1
InChIInChI=1S/C6H8O8S2/c7-5-2-1-4(15(9,10)11)3-6(5,8)16(12,13)14/h1-3,5,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyIGNXJRPCWMZVHM-UHFFFAOYSA-N
MW272.26 g/mol
LogP-1.73
Rot. Bonds2

About 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid

3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid (PubChem CID 18374249) has the molecular formula C6H8O8S2 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid.

Molecular Properties

Compound Name3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid
PubChem CID18374249
Molecular FormulaC6H8O8S2
Molecular Weight272.26 g/mol
Exact Mass271.97
IUPAC Name3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid
SMILESO=S(=O)(O)C1=CC(O)(S(=O)(=O)O)C(O)C=C1
InChIInChI=1S/C6H8O8S2/c7-5-2-1-4(15(9,10)11)3-6(5,8)16(12,13)14/h1-3,5,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyIGNXJRPCWMZVHM-UHFFFAOYSA-N
XLogP-1.73
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid?
The IUPAC name of 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid (CID 18374249) is 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid.
What is the SMILES notation for 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid?
The canonical SMILES for 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid is O=S(=O)(O)C1=CC(O)(S(=O)(=O)O)C(O)C=C1.
What is the InChIKey of 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid?
The InChIKey is IGNXJRPCWMZVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O8S2/c7-5-2-1-4(15(9,10)11)3-6(5,8)16(12,13)14/h1-3,5,7-8H,(H,9,10,11)(H,12,13,14).
What are the key properties of 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid?
3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid has a molecular weight of 272.26 g/mol, XLogP of -1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid is sourced from PubChem (CID 18374249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).