methyl-p-toluene sulfonate

ID: ALA1088935

Cas Number: 59203-01-9

PubChem CID: 18521

Product Number: S64432, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H10O2S

Molecular Weight: 170.23

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methyl-P-Toluene Sulfonate | 3185-99-7|Methyl p-tolyl sulfone|1-Methyl-4-(methylsulfonyl)benzene|4-(Methylsulfonyl)toluene|p-Tolyl methyl sulfone|Benzene, 1-methyl-4-(methylsulfonyl)-|Sulfone, methyl p-tolyl|1-methyl-4-methylsulfonylbenzene|Methylp-TolylSulfone|p-(methylsulfonyl)toluene|p-(Methylsulphonyl)toluene|1-Methanesulfonyl-4-methyl-benzene|1-methanesulfonyl-4-methylbenzene|Methyl 4-tolyl sulfone|NSC 2722|NSC 29038|TG77SM513A|59203-01-9|NSC-2722|MFCD00014742|NSC-29038|4-(methylsulphonyl)tShow More⌵

Canonical SMILES:  Cc1ccc(S(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3

Standard InChI Key:  YYDNBUBMBZRNQQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   10.7245  -21.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7233  -22.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4377  -22.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1536  -22.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1507  -21.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4359  -21.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375  -23.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4334  -20.3898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254  -19.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578  -20.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089  -20.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  7  1  0
  3  4  2  0
  6  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1088935

   Methyl p-tolyl sulfone

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: 170.23

Molecular Weight (Monoisotopic): 170.0402

AlogP: 1.40

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.64

Np Likeness Score: -1.53

References

1. Dexheimer TS, Gediya LK, Stephen AG, Weidlich I, Antony S, Marchand C, Interthal H, Nicklaus M, Fisher RJ, Njar VC, Pommier Y..  (2009)  4-Pregnen-21-ol-3,20-dione-21-(4-bromobenzenesulfonate) (NSC 88915) and related novel steroid derivatives as tyrosyl-DNA phosphodiesterase (Tdp1) inhibitors.,  52  (22): [PMID:19883083] [10.1021/jm901061s]

Source

Source(1):

• Scientific Literature