Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 2 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 5g | -- | 1 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 1 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 0 Out of Stock | Beijing | Inquiry |
| 0.1g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 0.25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 0.25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
118939-09-6 / 2-methyl-4-methylsulfonylbenzoic acid
2-METHYL-4-(METHYLSULFONYL)BENZOIC ACID | 2-methyl-4-methylsulfonylbenzoic acid | MFCD12828709
Basic Information
CAS
118939-09-6
Multi CAS
Yes
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C9H10O4S/c1-6-5-7(14(2,12)13)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
WEKZLBGODVDBBZ-UHFFFAOYSA-N
Synonyms
2-METHYL-4-(METHYLSULFONYL)BENZOIC ACID
2-methyl-4-methylsulfonylbenzoic acid
MFCD12828709
2-Methyl-4-(methylsulfonyl)benzoicAcid
Benzoic acid, 2-methyl-4-(methylsulfonyl)-
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.25
TPSA
71.44
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-3.25
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
-
2,6-Bis((S)-4-((S)-sec-butyl)-4,5-dihydrooxazol-2-yl)pyridine
- CAS RN: 118949-62-5
- Product Code: SSC-019166
-
2,6-Bis[(4S)-4-tert-butyloxazolin-2-yl]pyridine
- CAS RN: 118949-63-6
- Product Code: SSC-019167
-
-
4,5-DIHYDRO-2[6-AMINO-2-BENZTHIAZOLYL]-4-THIAZOLE CARBOXYLIC ACID
- CAS RN: 118969-27-0
- Product Code: SSC-019181
-
(R)-3-hydroxy-13-(phosphonooxy)-propanoic acid trisodium salt hydrate
- CAS RN: 118970-95-9
- Product Code: SSC-019182
-
![CAS 118949-63-6 2,6-Bis[(4S)-4-tert-butyloxazolin-2-yl]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/118949-63-6.gif)
![CAS 118969-27-0 4,5-DIHYDRO-2[6-AMINO-2-BENZTHIAZOLYL]-4-THIAZOLE CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/118969-27-0.gif)
