CAS RN: 21668-77-9
1,3-Propanedisulfonic Acid (50-60% in Water)
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.20251027 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTP1204
21668-77-9 / propane-1,3-disulfonic acid
Basic Information
CAS
21668-77-9
Multi CAS
No
Molecular Formula
C3H8O6S2
Molecular Weight
204.200000
Exact Mass
203.976230
SMILES
C(CS(=O)(=O)O)CS(=O)(=O)O
InChI
InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
InChIKey
MGNVWUDMMXZUDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
37.45
TPSA
108.74
LogP / Solubility
WLOGP
-0.85
MLOGP
-0.75
XLogP3
-1.6
Consensus LogP
-1.07
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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