CAS RN: 2113-68-0
4-BIPHENYLSULFONIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250916 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong, Hebei | Inquiry |
- Product code: starshine_CAS2113-68-0
- Purity/Analytical Methods: >99.0%
2113-68-0 / 4-phenylbenzenesulfonic acid
Basic Information
CAS
2113-68-0
Multi CAS
No
Molecular Formula
C12H10O3S
Molecular Weight
234.270000
Exact Mass
234.035065
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
InChIKey
XDTYUYVIGLIFCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.69
TPSA
54.37
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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