CAS RN: 1049026-35-8
3-chloro-5-Methylbenzene-1-sulfonyl chloride
- Product code: SSC-006649
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 | Beijing | Inquiry |
1049026-35-8 / 3-chloro-5-methylbenzenesulfonyl chloride
3-Chloro-5-methylbenzenesulfonyl chloride | 3-CHLORO-5-METHYLBENZENE-1-SULFONYL CHLORIDE | SCHEMBL2055455
Basic Information
CAS
1049026-35-8
Multi CAS
No
Molecular Formula
C7H6Cl2O2S
Molecular Weight
225.090000
Exact Mass
223.946556
SMILES
CC1=CC(=CC(=C1)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C7H6Cl2O2S/c1-5-2-6(8)4-7(3-5)12(9,10)11/h2-4H,1H3
InChIKey
XEUCFELODGWVMQ-UHFFFAOYSA-N
Synonyms
3-Chloro-5-methylbenzenesulfonyl chloride
3-CHLORO-5-METHYLBENZENE-1-SULFONYL CHLORIDE
SCHEMBL2055455
GS3050
MFCD18393673
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.23
TPSA
34.14
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.9
Consensus LogP
2.58
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.26
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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