CAS RN: 1194374-68-9
(3-chloro-5-methoxyphenyl)methanesulfonyl chloride
- Product code: SSC-019972
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 | Shenzhen | Inquiry |
1194374-68-9 / (3-chloro-5-methoxyphenyl)methanesulfonyl chloride
(3-CHLORO-5-METHOXYPHENYL)METHANESULFONYL CHLORIDE | MFCD11226937 | MB09784
Basic Information
CAS
1194374-68-9
Multi CAS
No
Molecular Formula
C8H8Cl2O3S
Molecular Weight
255.120000
Exact Mass
253.957121
SMILES
COC1=CC(=CC(=C1)CS(=O)(=O)Cl)Cl
InChI
InChI=1S/C8H8Cl2O3S/c1-13-8-3-6(2-7(9)4-8)5-14(10,11)12/h2-4H,5H2,1H3
InChIKey
GOWFNUJOKXIGIJ-UHFFFAOYSA-N
Synonyms
(3-CHLORO-5-METHOXYPHENYL)METHANESULFONYL CHLORIDE
MFCD11226937
MB09784
SY504116
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.48
TPSA
43.37
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2.5
Consensus LogP
2.35
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.56
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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