![CAS 379729-52-9 3-[4-(3-TRIFLUOROMETHYL-PHENYLSULFAMOYL)-PHENYL]-ACRYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1690240(1).gif)
CAS RN: 379729-52-9
3-[4-(3-TRIFLUOROMETHYL-PHENYLSULFAMOYL)-PHENYL]-ACRYLIC ACID
- Product code: SSC-145431
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 |
379729-52-9 / (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
Basic Information
CAS
379729-52-9
Multi CAS
Yes
Molecular Formula
C16F3H12NO4S
Molecular Weight
371.300000
Exact Mass
371.043914
InChI
InChI=1S/C16H12F3NO4S/c17-16(18,19)12-2-1-3-13(10-12)20-25(23,24)14-7-4-11(5-8-14)6-9-15(21)22/h1-10,20H,(H,21,22)/b9-6+
InChIKey
IZEATXHGLJMWIR-RMKNXTFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.36
TPSA
83.47
LogP / Solubility
WLOGP
3.6
MLOGP
3.19
XLogP3
3.3
Consensus LogP
3.36
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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