4-Phenylbutane-1-sulfonyl fluoride
Inhibitor information
- CovInDB Inhibitor
- CI001298
- Name
- 4-Phenylbutane-1-sulfonyl fluoride
- Molecular Formula
- C10H13FO2S
- Molecular Weight
- 216.27 g/mol
- Structure
-
- IUPAC Name
- 4-phenylbutane-1-sulfonylfluoride
- InChI
- InChI=1S/C10H13FO2S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
- InChI Key
- WRECQDZLBBCTPP-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(F)CCCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
216.27 g/mol
Computed by RDKit
- logP
-
2.95
Computed by ALOGPS
- logS
-
-3.25
Computed by ALOGPS
- Heavy Atom Count
-
14
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
-
5
Computed by RDKit
- Topological Polar Surface Area
-
34.14 Å2
Computed by RDKit
3D Structure
Show Warhead
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.