7-(2-Hydroxyphenyl)Heptanesulfonyl Fluoride
Inhibitor information
- CovInDB Inhibitor
- CI000726
- Name
- 7-(2-Hydroxyphenyl)Heptanesulfonyl Fluoride
- Molecular Formula
- C13H19FO3S
- Molecular Weight
- 274.35 g/mol
- Structure
-
- IUPAC Name
- 7-(2-hydroxyphenyl)heptane-1-sulfonylfluoride
- InChI
- InChI=1S/C13H19FO3S/c14-18(16,17)11-7-3-1-2-4-8-12-9-5-6-10-13(12)15/h5-6,9-10,15H,1-4,7-8,11H2
- InChI Key
- PBWDFIOEUOQKKZ-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(F)CCCCCCCc1ccccc1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
274.35 g/mol
Computed by RDKit
- logP
-
3.79
Computed by ALOGPS
- logS
-
-4.09
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
54.37 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.