CAS RN: 199657-02-8
METHYL 2-(METHYLSULFONYL)BENZENECARBOXYLATE
- Product code: SSC-093977
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 |
199657-02-8 / methyl 2-methylsulfonylbenzoate
Basic Information
CAS
199657-02-8
Multi CAS
No
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)C
InChI
InChI=1S/C9H10O4S/c1-13-9(10)7-5-3-4-6-8(7)14(2,11)12/h3-6H,1-2H3
InChIKey
XFZSGPKVIDVBEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.89
TPSA
60.44
LogP / Solubility
WLOGP
0.88
MLOGP
0.77
XLogP3
1
Consensus LogP
0.88
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
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
-
Givinostat (hydrochloride)
- CAS RN: 199657-29-9
- Product Code: starshine_CAS199657-29-9
- Purity/Analytical method: >99.0%
-
1-Pyrrolidinecarboxylic acid, 2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (S)-
- CAS RN: 199659-03-5
- Product Code: starshine_CAS199659-03-5
- Purity/Analytical method: >99.0%
-
-
-
3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
- CAS RN: 199666-03-0
- Product Code: SSC-093981
-
1-(4-FLUORO-BENZYL)-PIPERAZINE 2HCL
- CAS RN: 199672-06-5
- Product Code: starshine_CAS199672-06-5
- Purity/Analytical method: >99.0%
![CAS 199659-03-5 1-Pyrrolidinecarboxylic acid, 2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/199659-03-5.gif)
![CAS 199666-03-0 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/199666-03-0.gif)
