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: 25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
34097-60-4 / 2-(benzenesulfonyl)propanoic acid
Basic Information
CAS
34097-60-4
Multi CAS
Yes
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
InChI
InChI=1S/C9H10O4S/c1-7(9(10)11)14(12,13)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChIKey
WIQURXUWPJLEDJ-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
50.73
TPSA
71.44
LogP / Solubility
WLOGP
0.93
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.98
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
