3-(isobutylsulfonyl)phenyl methanesulfonate

ID: ALA2286259

PubChem CID: 14014399

Max Phase: Preclinical

Molecular Formula: C11H16O5S2

Molecular Weight: 292.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)c1

Standard InChI:  InChI=1S/C11H16O5S2/c1-9(2)8-18(14,15)11-6-4-5-10(7-11)16-17(3,12)13/h4-7,9H,8H2,1-3H3

Standard InChI Key:  ZDTAUHDUCQQJIG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.6893  -14.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882  -15.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3962  -15.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1059  -15.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1030  -14.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3944  -13.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142  -15.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213  -15.0269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296  -15.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052  -14.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224  -14.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9801  -15.4376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728  -15.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647  -15.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573  -15.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641  -16.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621  -16.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3812  -16.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  2  0
 12 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286259

   3-(ISOBUTYLSULFONYL)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: 292.38

Molecular Weight (Monoisotopic): 292.0439

AlogP: 1.45

#Rotatable Bonds: 5

Polar Surface Area: 77.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.36

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