![CAS 27917-77-7 4-[(4-CHLOROPHENYL)SULFANYL]-3-NITROBENZENECARBONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/27917-77-7.gif)
CAS RN: 27917-77-7
4-[(4-CHLOROPHENYL)SULFANYL]-3-NITROBENZENECARBONITRILE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260104 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS27917-77-7
- Purity/Analytical Methods: >99.0%
27917-77-7 / 4-(4-chlorophenyl)sulfanyl-3-nitrobenzonitrile
Basic Information
CAS
27917-77-7
Multi CAS
No
Molecular Formula
C13H7ClN2O2S
Molecular Weight
290.730000
Exact Mass
289.991676
SMILES
C1=CC(=CC=C1SC2=C(C=C(C=C2)C#N)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H7ClN2O2S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-15)7-12(13)16(17)18/h1-7H
InChIKey
FOWYMVLCSWJQMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
73.39
TPSA
66.93
LogP / Solubility
WLOGP
4.27
MLOGP
3.77
XLogP3
4.2
Consensus LogP
4.08
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
L-Glutamic acid dibenzyl ester 4-toluenesulfonate
- CAS RN: 2791-84-6
- Product Code: SSC-128339
-
-
![CAS 279-24-3 2-AZABICYCLO[2.2.1]HEPTANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/279-24-3.gif)
