CAS RN: 1588441-14-8
Butane-1,4-disulfonic acid hydrate
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.20250105 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1588441-14-8
- Purity/Analytical Methods: >99.0%
1588441-14-8 / butane-1,4-disulfonic acid;hydrate
Basic Information
CAS
1588441-14-8
Multi CAS
No
Molecular Formula
C4H12O7S2
Molecular Weight
236.300000
Exact Mass
236.002445
SMILES
C(CCS(=O)(=O)O)CS(=O)(=O)O.O
InChI
InChI=1S/C4H10O6S2.H2O/c5-11(6,7)3-1-2-4-12(8,9)10;/h1-4H2,(H,5,6,7)(H,8,9,10);1H2
InChIKey
BYSPXROQMZCYJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.68
TPSA
140.24
LogP / Solubility
WLOGP
-1.28
MLOGP
-1.12
XLogP3
-1.28
Consensus LogP
-1.23
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
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)
-5.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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