1,1,1-trifluoro-3-(phenethylsulfonyl)propane-2,2-diol

ID: ALA2268509

Chembl Id: CHEMBL2268509

PubChem CID: 76312474

Max Phase: Preclinical

Molecular Formula: C11H13F3O4S

Molecular Weight: 298.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(CCc1ccccc1)CC(O)(O)C(F)(F)F

Standard InChI:  InChI=1S/C11H13F3O4S/c12-11(13,14)10(15,16)8-19(17,18)7-6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2

Standard InChI Key:  RBNUZFAOIRZVQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268509

   1,1,1-Trifluoro-3-(2-phenylethylsulfonyl)propane-2,2-diol

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: 298.28

Molecular Weight (Monoisotopic): 298.0487

AlogP: 0.89

#Rotatable Bonds: 5

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.64

CX Basic pKa: ┄

CX LogP: 1.15

CX LogD: 0.95

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.59

References

1. Wheelock CE, Severson TF, Hammock BD..  (2001)  Synthesis of new carboxylesterase inhibitors and evaluation of potency and water solubility.,  14  (12): [PMID:11743738] [10.1021/tx015508+]

Source

Source(1):

• Scientific Literature