CAS RN: 18777-54-3
p-(3-dodecyl)benzenesulphonic 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.20260630 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS18777-54-3
- Purity/Analytical Methods: >99.0%
18777-54-3 / 4-dodecan-3-ylbenzenesulfonic acid
Basic Information
CAS
18777-54-3
Multi CAS
No
Molecular Formula
C18H30O3S
Molecular Weight
326.500000
Exact Mass
326.191566
SMILES
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
InChIKey
QJRVOJKLQNSNDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
91.9
TPSA
54.37
LogP / Solubility
WLOGP
5.57
MLOGP
4.91
XLogP3
6.7
Consensus LogP
5.73
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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