CAS RN: 799283-94-6
3-(4-Methoxyphenyl)benzenesulfonyl chloride
- Product code: SSC-188943
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
799283-94-6 / 3-(4-methoxyphenyl)benzenesulfonyl chloride
Basic Information
CAS
799283-94-6
Multi CAS
No
Molecular Formula
C13H11CLO3S
Molecular Weight
282.740000
Exact Mass
282.011743
InChI
InChI=1S/C13H11ClO3S/c1-17-12-7-5-10(6-8-12)11-3-2-4-13(9-11)18(14,15)16/h2-9H,1H3
InChIKey
ONPBVDQBERKQFO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
71.47
TPSA
43.37
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
3.5
Consensus LogP
3.23
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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