CAS RN: 540524-67-2
(2,6-Dimethylphenyl)methansulfonyl chloride
- Product code: SSC-161575
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
540524-67-2 / (2,6-dimethylphenyl)methanesulfonyl chloride
Basic Information
CAS
540524-67-2
Multi CAS
No
Molecular Formula
C9H11CLO2S
Molecular Weight
218.700000
Exact Mass
218.016829
InChI
InChI=1S/C9H11ClO2S/c1-7-4-3-5-8(2)9(7)6-13(10,11)12/h3-5H,6H2,1-2H3
InChIKey
SLVJLZHMCFBLKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.39
TPSA
34.14
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.6
Consensus LogP
2.35
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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