Methyl p-toluenesulfonate

ID: ALA5189891

Cas Number: 80-48-8

PubChem CID: 6645

Product Number: M105177, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H10O3S

Molecular Weight: 186.23

Names and Identifiers

Canonical SMILES:  COS(=O)(=O)c1ccc(C)cc1

Standard InChI:  InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3

Standard InChI Key:  VUQUOGPMUUJORT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.4278    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.4690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  8 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5189891

   Methyl-p-toluenesulfonate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 186.23

Molecular Weight (Monoisotopic): 186.0351

AlogP: 1.33

#Rotatable Bonds: 2

Polar Surface Area: 43.37

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.65

Np Likeness Score: -0.79

References

1. Kim HJ, Jung H, Kim S, Seo JK, Kee JM..  (2022)  Identification of a Target Site for Covalent Inhibition of Protein Phosphohistidine Phosphatase 1.,  13  (12.0): [PMID:36518699] [10.1021/acsmedchemlett.2c00450]

Source

Source(1):

• Scientific Literature