CAS RN: 845616-82-2
(S)-2-(1-Methyl-2,2,2-trifluoroethoxy)-5-Methylsulfonylbenzoic acid
- Product code: SSC-192093
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 |
845616-82-2 / 5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
Basic Information
CAS
845616-82-2
Multi CAS
Yes
Molecular Formula
C11F3H11O5S
Molecular Weight
312.260000
Exact Mass
312.027929
InChI
InChI=1S/C11H11F3O5S/c1-6(11(12,13)14)19-9-4-3-7(20(2,17)18)5-8(9)10(15)16/h3-6H,1-2H3,(H,15,16)/t6-/m0/s1
InChIKey
KAFINIUNMPCGFL-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.66
TPSA
80.67
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
2.2
Consensus LogP
2.07
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-Methylethyl)oxy]benzoic acid
- CAS RN: 845616-83-3
- Product Code: starshine_CAS845616-83-3
- Purity/Analytical method: >99.0%
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5-Methylsulfonyl-2-(2,2,2-trifluoro-1-Methylethoxy)benzoic acid Methyl ester
- CAS RN: 845617-19-8
- Product Code: SSC-192094
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5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-Methylethyl)oxy]benzoic acid Methyl ester
- CAS RN: 845617-20-1
- Product Code: starshine_CAS845617-20-1
- Purity/Analytical method: >99.0%
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5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-Methylethyl)oxy]benzoic acid Methyl ester
- CAS RN: 845617-21-2
- Product Code: starshine_CAS845617-21-2
- Purity/Analytical method: >99.0%
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