1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine

C8H18N2O8S2 — CID 158590864

IUPAC1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine
SMILESCN.CN.O=S(=O)(O)C1C=C(O)C=CC1(O)S(=O)(=O)O
InChIInChI=1S/C6H8O8S2.2CH5N/c7-4-1-2-6(8,16(12,13)14)5(3-4)15(9,10)11;2*1-2/h1-3,5,7-8H,(H,9,10,11)(H,12,13,14);2*2H2,1H3
InChIKeyHUKRXGSYMIJOBG-UHFFFAOYSA-N
MW334.37 g/mol
LogP-2.02
Rot. Bonds2

About 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine

1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine (PubChem CID 158590864) has the molecular formula C8H18N2O8S2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine.

Molecular Properties

Compound Name1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine
PubChem CID158590864
Molecular FormulaC8H18N2O8S2
Molecular Weight334.37 g/mol
Exact Mass334.05
IUPAC Name1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine
SMILESCN.CN.O=S(=O)(O)C1C=C(O)C=CC1(O)S(=O)(=O)O
InChIInChI=1S/C6H8O8S2.2CH5N/c7-4-1-2-6(8,16(12,13)14)5(3-4)15(9,10)11;2*1-2/h1-3,5,7-8H,(H,9,10,11)(H,12,13,14);2*2H2,1H3
InChIKeyHUKRXGSYMIJOBG-UHFFFAOYSA-N
XLogP-2.02
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine 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 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine?
The IUPAC name of 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine (CID 158590864) is 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine.
What is the SMILES notation for 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine?
The canonical SMILES for 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine is CN.CN.O=S(=O)(O)C1C=C(O)C=CC1(O)S(=O)(=O)O.
What is the InChIKey of 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine?
The InChIKey is HUKRXGSYMIJOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O8S2.2CH5N/c7-4-1-2-6(8,16(12,13)14)5(3-4)15(9,10)11;2*1-2/h1-3,5,7-8H,(H,9,10,11)(H,12,13,14);2*2H2,1H3.
What are the key properties of 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine?
1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine has a molecular weight of 334.37 g/mol, XLogP of -2.02, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxycyclohexa-3,5-diene-1,2-disulfonic acid;methanamine is sourced from PubChem (CID 158590864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).