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 |
199535-00-7 / 4-(methylsulfonylmethyl)benzoic acid
Basic Information
CAS
199535-00-7
Multi CAS
No
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
SMILES
CS(=O)(=O)CC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H10O4S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
HPGPGXQMPNJNPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.95
TPSA
71.44
LogP / Solubility
WLOGP
0.93
MLOGP
0.82
XLogP3
1
Consensus LogP
0.92
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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![CAS 199538-83-5 6-broMothiazolo[5,4-b]pyridin-2(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/199538-83-5.gif)
