3-Diazo-4-oxo-cyclohexa-1,5-dienesulfonic acid anion

ID: ALA1160373

Cas Number: 27441-51-6

PubChem CID: 15131536

Max Phase: Preclinical

Molecular Formula: C6H4N2O4S

Molecular Weight: 200.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=C1C=C(S(=O)(=O)O)C=CC1=O

Standard InChI:  InChI=1S/C6H4N2O4S/c7-8-5-3-4(13(10,11)12)1-2-6(5)9/h1-3H,(H,10,11,12)

Standard InChI Key:  KUUWHCNUZOMVDB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8080   -2.4015    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -2.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -2.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -1.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  2  1  0
  7  9  1  0
  8  5  2  0
  9  6  2  0
 10  1  1  0
 11  1  2  0
 12  1  2  0
 13  7  2  0
  4  7  1  0
M  CHG  2   5   1   8  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1160373

   2-Diazonio-4-sulfophenolate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 200.18

Molecular Weight (Monoisotopic): 199.9892

AlogP: -0.43

#Rotatable Bonds: 1

Polar Surface Area: 107.84

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.32

CX Basic pKa: ┄

CX LogP: -1.37

CX LogD: -3.75

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.27

Np Likeness Score: 0.89

References

1. Bouchet MJ, Rendon A, Wermuth CG, Goeldner M, Hirth C..  (1987)  Aryl diazo compounds and diazonium salts as potential irreversible probes of the gamma-aminobutyric acid receptor.,  30  (12): [PMID:2824775] [10.1021/jm00395a008]

Source

Source(1):

• Scientific Literature