![CAS 885460-85-5 4-[[(2,2,2-TRIFLUOROETHYL)AMINO]CARBONYL]BENZENESULFONYL CHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3462397.gif)
CAS RN: 885460-85-5
4-[[(2,2,2-TRIFLUOROETHYL)AMINO]CARBONYL]BENZENESULFONYL CHLORIDE
- Product code: SSC-199468
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
885460-85-5 / 4-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
Basic Information
CAS
885460-85-5
Multi CAS
No
Molecular Formula
C9H7CLF3NO3S
Molecular Weight
301.670000
Exact Mass
300.978726
InChI
InChI=1S/C9H7ClF3NO3S/c10-18(16,17)7-3-1-6(2-4-7)8(15)14-5-9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKey
JWZWFJOHGFBUEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.87
TPSA
63.24
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
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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