4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid

C6H10N2O3S — CID 18972259

IUPAC4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1=CC(N)C(S(=O)(=O)O)C=C1
InChIInChI=1S/C6H10N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3,5-6H,7-8H2,(H,9,10,11)
InChIKeySBPWOAXIURRKKO-UHFFFAOYSA-N
MW190.22 g/mol
LogP-1.02
Rot. Bonds1

About 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid

4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 18972259) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID18972259
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1=CC(N)C(S(=O)(=O)O)C=C1
InChIInChI=1S/C6H10N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3,5-6H,7-8H2,(H,9,10,11)
InChIKeySBPWOAXIURRKKO-UHFFFAOYSA-N
XLogP-1.02
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid (CID 18972259) is 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid is NC1=CC(N)C(S(=O)(=O)O)C=C1.
What is the InChIKey of 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is SBPWOAXIURRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3,5-6H,7-8H2,(H,9,10,11).
What are the key properties of 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid?
4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 190.22 g/mol, XLogP of -1.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diaminocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 18972259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).