CAS RN: 1802633-31-3
1,2-Bis(bromomethyl)-4-(methylsulfonyl)benzene
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.20250220 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: LINB929588
1802633-31-3 / 1,2-bis(bromomethyl)-4-methylsulfonylbenzene
Basic Information
CAS
1802633-31-3
Multi CAS
No
Molecular Formula
C9H10Br2O2S
Molecular Weight
342.050000
Exact Mass
341.874780
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)CBr)CBr
InChI
InChI=1S/C9H10Br2O2S/c1-14(12,13)9-3-2-7(5-10)8(4-9)6-11/h2-4H,5-6H2,1H3
InChIKey
WGHXQBUSSRGCGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
64.81
TPSA
34.14
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
2.3
Consensus LogP
2.58
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly 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)
-2.76
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
