CAS RN: 312619-41-3
Iron(III) 4-methylbenzenesulfonate hexahydrate
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
- Product code: LINI900216
312619-41-3 / iron(3+);tris(4-methylbenzenesulfonate);hexahydrate
Basic Information
CAS
312619-41-3
Multi CAS
Yes
Molecular Formula
C21H33FEO15S3
Molecular Weight
677.500000
Exact Mass
677.033094
InChI
InChI=1S/3C7H8O3S.Fe.6H2O/c3*1-6-2-4-7(5-3-6)11(8,9)10;;;;;;;/h3*2-5H,1H3,(H,8,9,10);;6*1H2/q;;;+3;;;;;;/p-3
InChIKey
FACZRMXNSYHQMG-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
6
Molar refractivity
139.11
TPSA
360.6
LogP / Solubility
WLOGP
-2.25
MLOGP
-1.93
XLogP3
-2.25
Consensus LogP
-2.14
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-8.45
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
4
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