4-aminocyclohexa-1,5-diene-1-sulfonic acid

C6H9NO3S — CID 18968176

IUPAC4-aminocyclohexa-1,5-diene-1-sulfonic acid
SMILESNC1C=CC(S(=O)(=O)O)=CC1
InChIInChI=1S/C6H9NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1,3-5H,2,7H2,(H,8,9,10)
InChIKeyWOPLEVBAUUBQQG-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.05
Rot. Bonds1

About 4-aminocyclohexa-1,5-diene-1-sulfonic acid

4-aminocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 18968176) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 4-aminocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-aminocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID18968176
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name4-aminocyclohexa-1,5-diene-1-sulfonic acid
SMILESNC1C=CC(S(=O)(=O)O)=CC1
InChIInChI=1S/C6H9NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1,3-5H,2,7H2,(H,8,9,10)
InChIKeyWOPLEVBAUUBQQG-UHFFFAOYSA-N
XLogP0.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-aminocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-aminocyclohexa-1,5-diene-1-sulfonic acid (CID 18968176) is 4-aminocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-aminocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-aminocyclohexa-1,5-diene-1-sulfonic acid is NC1C=CC(S(=O)(=O)O)=CC1.
What is the InChIKey of 4-aminocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is WOPLEVBAUUBQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1,3-5H,2,7H2,(H,8,9,10).
What are the key properties of 4-aminocyclohexa-1,5-diene-1-sulfonic acid?
4-aminocyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 175.21 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 18968176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).