3-Phenylpropane-1-sulfonyl fluoride
Inhibitor information
- CovInDB Inhibitor
- CI000762
- Name
- 3-Phenylpropane-1-sulfonyl fluoride
- Molecular Formula
- C9H11FO2S
- Molecular Weight
- 202.25 g/mol
- Structure
-
- IUPAC Name
- 3-phenylpropane-1-sulfonylfluoride
- InChI
- InChI=1S/C9H11FO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
- InChI Key
- BQPHGKFDECVSPB-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(F)CCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
202.25 g/mol
Computed by RDKit
- logP
-
2.57
Computed by ALOGPS
- logS
-
-2.95
Computed by ALOGPS
- Heavy Atom Count
-
13
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
-
4
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.