CAS RN: 82745-72-0
2-(4-methylphenyl)sulfonyloxybenzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250909 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS82745-72-0
- Purity/Analytical Methods: >99.0%
82745-72-0 / 2-(4-methylphenyl)sulfonyloxybenzoic acid
Basic Information
CAS
82745-72-0
Multi CAS
Yes
Molecular Formula
C14H12O5S
Molecular Weight
292.310000
Exact Mass
292.040545
InChI
InChI=1S/C14H12O5S/c1-10-6-8-11(9-7-10)20(17,18)19-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
DPDKNUJZTCXXLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.39
TPSA
80.67
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.9
Consensus LogP
2.51
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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