CAS RN: 1261553-98-3
2-Bromo-3-nitrophenylsulfonyl chloride
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.20251218 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1261553-98-3
- Purity/Analytical Methods: >99.0%
1261553-98-3 / 2-bromo-3-nitrobenzenesulfonyl chloride
Basic Information
CAS
1261553-98-3
Multi CAS
No
Molecular Formula
C6H3BrClNO4S
Molecular Weight
300.510000
Exact Mass
298.865470
SMILES
C1=CC(=C(C(=C1)S(=O)(=O)Cl)Br)[N+](=O)[O-]
InChI
InChI=1S/C6H3BrClNO4S/c7-6-4(9(10)11)2-1-3-5(6)14(8,12)13/h1-3H
InChIKey
UJRIAWJTBQVISY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
53.84
TPSA
77.28
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
2.5
Consensus LogP
2.27
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
3-iodo-2-methylphenylacetic acid
- CAS RN: 1261554-90-8
- Product Code: starshine_CAS1261554-90-8
- Purity/Analytical method: >99.0%
-
-
-
-
-
