3-(isobutylsulfinyl)phenyl methanesulfonate

ID: ALA2286260

PubChem CID: 14014398

Max Phase: Preclinical

Molecular Formula: C11H16O4S2

Molecular Weight: 276.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[S+]([O-])c1cccc(OS(C)(=O)=O)c1

Standard InChI:  InChI=1S/C11H16O4S2/c1-9(2)8-16(12)11-6-4-5-10(7-11)15-17(3,13)14/h4-7,9H,8H2,1-3H3

Standard InChI Key:  KSSSWPMKQXBJNG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   17.6125  -14.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9044  -14.8474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9038  -15.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1970  -14.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6136  -13.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3205  -14.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3187  -13.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0302  -14.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0273  -13.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7385  -14.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4456  -14.4367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1539  -14.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0294  -13.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8466  -13.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4890  -14.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7816  -14.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884  -15.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  2  4  1  0
  5  1  2  0
  1  6  1  0
  7  5  1  0
  6  8  2  0
  9  7  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  4 15  1  0
 15 16  1  0
 15 17  1  0
M  CHG  2   2   1   3  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2286260

   3-(ISOBUTYLSULFINYL)PHENYL METHANESULFONATE

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: 276.38

Molecular Weight (Monoisotopic): 276.0490

AlogP: 1.79

#Rotatable Bonds: 5

Polar Surface Area: 66.43

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -0.41

References

1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1991)  Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates,  16  (1): [10.1584/jpestics.16.9]

Source

Source(1):

• Scientific Literature