CAS RN: 260968-87-4
2-chloro-4-(chlorosulfonyl)benzoic acid methyl ester
- Product code: SSC-122961
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 | Shanghai | Inquiry |
260968-87-4 / methyl 2-chloro-4-chlorosulfonylbenzoate
Basic Information
CAS
260968-87-4
Multi CAS
No
Molecular Formula
C8H6CL2O4S
Molecular Weight
269.100000
Exact Mass
267.936385
InChI
InChI=1S/C8H6Cl2O4S/c1-14-8(11)6-3-2-5(4-7(6)9)15(10,12)13/h2-4H,1H3
InChIKey
OFLIXGSTZSJGRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
55.83
TPSA
60.44
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
3.5
Consensus LogP
2.46
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
