1,3-bis(trifluoromethyl)-5-(vinylsulfonylmethyl)benzene
Inhibitor information
- CovInDB Inhibitor
- CI007524
- Name
- 1,3-bis(trifluoromethyl)-5-(vinylsulfonylmethyl)benzene
- Molecular Formula
- C11H8F6O2S
- Molecular Weight
- 318.0149198 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(trifluoromethyl)-5-(vinylsulfonylmethyl)benzene
- InChI
- InChI=1S/C11H8F6O2S/c1-2-20(18,19)6-7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h2-5H,1,6H2
- InChI Key
- CRERDFYLXHUYLV-UHFFFAOYSA-N
- Canonical SMILES
- C=CS(=O)(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
318.0149198 g/mol
Computed by RDKit
- logP
-
3.18
Computed by ALOGPS
- logS
-
-3.96
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
34.14 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.