CAS RN: 2386-47-2
1-Butanesulfonic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2386-47-2
- Purity/Analytical Methods: >99.0%
2386-47-2 / butane-1-sulfonic acid
Basic Information
CAS
2386-47-2
Multi CAS
No
Molecular Formula
C4H10O3S
Molecular Weight
138.190000
Exact Mass
138.035065
SMILES
CCCCS(=O)(=O)O
InChI
InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)
InChIKey
QDHFHIQKOVNCNC-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid with a sulfurous odor;
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.32
TPSA
54.37
LogP / Solubility
WLOGP
0.67
MLOGP
0.59
XLogP3
0.4
Consensus LogP
0.55
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08
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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