CAS RN: 2006277-17-2
2-Fluoro-6-methoxy-3-(methylsulfonyl)benzoic Acid
- Product code: SSC-094472
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2006277-17-2 / 2-fluoro-6-methoxy-3-methylsulfonylbenzoic acid
Basic Information
CAS
2006277-17-2
Multi CAS
No
Molecular Formula
C9H9FO5S
Molecular Weight
248.230000
Exact Mass
248.015473
SMILES
COC1=C(C(=C(C=C1)S(=O)(=O)C)F)C(=O)O
InChI
InChI=1S/C9H9FO5S/c1-15-5-3-4-6(16(2,13)14)8(10)7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
IFDSIJITJRAVKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.02
TPSA
80.67
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
0.8
Consensus LogP
0.86
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately 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)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
3-Bromo-4-(difluoromethoxy)phenylacetic Acid
- CAS RN: 2006277-18-3
- Product Code: SSC-094473
-
2-[3-(tert-Butoxy)-4-ethoxyphenyl]acetic Acid
- CAS RN: 2006277-20-7
- Product Code: SSC-094474
-
-
-
2-(Hydroxymethyl)-5-(tert-butyl)benzimidazole
- CAS RN: 2006277-24-1
- Product Code: SSC-094477
-
![CAS 2006277-20-7 2-[3-(tert-Butoxy)-4-ethoxyphenyl]acetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-20-7.png)
