7-Phenylheptane-1-sulfonyl fluoride
Inhibitor information
- CovInDB Inhibitor
- CI000763
- Name
- 7-Phenylheptane-1-sulfonyl fluoride
- Molecular Formula
- C13H19FO2S
- Molecular Weight
- 258.35 g/mol
- Structure
-
- IUPAC Name
- 7-phenylheptane-1-sulfonylfluoride
- InChI
- InChI=1S/C13H19FO2S/c14-17(15,16)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2
- InChI Key
- SRLSOPMAXAYTMI-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(F)CCCCCCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
258.35 g/mol
Computed by RDKit
- logP
-
4.98
Computed by ALOGPS
- logS
-
-4.62
Computed by ALOGPS
- Heavy Atom Count
-
17
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
-
8
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.