CAS RN: 29584-42-7
N,N-DIMETHYLFORMAMIDE SULFUR TRIOXIDE COMPLEX
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS29584-42-7
- Purity/Analytical Methods: >99.0%
29584-42-7 / N,N-dimethylformamide;sulfur trioxide
Basic Information
CAS
29584-42-7
Multi CAS
No
Molecular Formula
C3H7NO4S
Molecular Weight
153.160000
Exact Mass
153.009579
InChI
InChI=1S/C3H7NO.O3S/c1-4(2)3-5;1-4(2)3/h3H,1-2H3;
InChIKey
AFDQGRURHDVABZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
29.45
TPSA
71.52
LogP / Solubility
WLOGP
-1.3
MLOGP
-1.15
XLogP3
-1.3
Consensus LogP
-1.25
Log S (ESOL)
0.1
Class (ESOL)
Highly soluble
Log S (Ali)
0.12
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.3
Class (SILICOS-IT)
Highly 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)
-4.58
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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![CAS 2958-72-7 PENTACYCLO[5.4.0(2,6).0(3,10).0(5,9)]UNDECANE-8,11-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2958-72-7.gif)
