CAS RN: 1154614-69-3
(3-chloro-5-(trifluoromethyl)phenyl)methanesulfonyl chloride
- Product code: SSC-015208
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 |
1154614-69-3 / [3-chloro-5-(trifluoromethyl)phenyl]methanesulfonyl chloride
[3-chloro-5-(trifluoromethyl)phenyl]methanesulfonyl chloride | SCHEMBL271423 | RFOFLBMQYOXHCB-UHFFFAOYSA-N
Basic Information
CAS
1154614-69-3
Multi CAS
No
Molecular Formula
C8H5Cl2F3O2S
Molecular Weight
293.090000
Exact Mass
291.933940
SMILES
C1=C(C=C(C=C1C(F)(F)F)Cl)CS(=O)(=O)Cl
InChI
InChI=1S/C8H5Cl2F3O2S/c9-7-2-5(4-16(10,14)15)1-6(3-7)8(11,12)13/h1-3H,4H2
InChIKey
RFOFLBMQYOXHCB-UHFFFAOYSA-N
Synonyms
[3-chloro-5-(trifluoromethyl)phenyl]methanesulfonyl chloride
SCHEMBL271423
RFOFLBMQYOXHCB-UHFFFAOYSA-N
SY504259
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.93
TPSA
34.14
LogP / Solubility
WLOGP
3.43
MLOGP
3.03
XLogP3
3.4
Consensus LogP
3.29
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly 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)
-2.07
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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