1,3-bis(trifluoromethyl)-5-vinylsulfonyl-benzene
Inhibitor information
- CovInDB Inhibitor
- CI007529
- Name
- 1,3-bis(trifluoromethyl)-5-vinylsulfonyl-benzene
- Molecular Formula
- C10H6F6O2S
- Molecular Weight
- 303.9992698 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(trifluoromethyl)-5-vinylsulfonyl-benzene
- InChI
- InChI=1S/C10H6F6O2S/c1-2-19(17,18)8-4-6(9(11,12)13)3-7(5-8)10(14,15)16/h2-5H,1H2
- InChI Key
- YKTOOQMDMSVWRO-UHFFFAOYSA-N
- Canonical SMILES
- C=CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
303.9992698 g/mol
Computed by RDKit
- logP
-
3.42
Computed by ALOGPS
- logS
-
-4.18
Computed by ALOGPS
- Heavy Atom Count
-
19
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
-
2
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.