CAS RN: 400770-85-6
(3,5-bis(trifluoromethyl)phenyl)methanesulfonyl chloride
- Product code: SSC-148008
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 |
400770-85-6 / [3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
Basic Information
CAS
400770-85-6
Multi CAS
No
Molecular Formula
C9H5CLF6O2S
Molecular Weight
326.640000
Exact Mass
325.960297
InChI
InChI=1S/C9H5ClF6O2S/c10-19(17,18)4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
InChIKey
XLLFBEQKESGDJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.92
TPSA
34.14
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
3.6
Consensus LogP
3.58
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
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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