CAS RN: 1056893-24-3
3-(Bromomethyl)phenylsulphur pentafluoride, 1-(Bromomethyl)-3-(pentafluorosulphanyl)benzene
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250508 | 10g | Out of stock | Inquiry |
- Product code: starshine_CAS1056893-24-3
- Purity/Analytical Methods: >99.0%
1056893-24-3 / [3-(bromomethyl)phenyl]-pentafluoro-lambda6-sulfane
3-(Pentafluorosulfur)benzyl bromide | 3-(Pentafluorothio)benzyl bromide | MFCD16652411
Basic Information
CAS
1056893-24-3
Multi CAS
No
Molecular Formula
C7H6BrF5S
Molecular Weight
297.090000
Exact Mass
295.929370
SMILES
C1=CC(=CC(=C1)S(F)(F)(F)(F)F)CBr
InChI
InChI=1S/C7H6BrF5S/c8-5-6-2-1-3-7(4-6)14(9,10,11,12)13/h1-4H,5H2
InChIKey
VBTCKIUDJZCRJU-UHFFFAOYSA-N
Synonyms
3-(Pentafluorosulfur)benzyl bromide
3-(Pentafluorothio)benzyl bromide
MFCD16652411
[3-(bromomethyl)phenyl]-pentafluoro-lambda6-sulfane
SCHEMBL2219224
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
50.47
TPSA
1.0000
LogP / Solubility
WLOGP
5.24
MLOGP
4.62
XLogP3
5.8
Consensus LogP
5.22
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-0.81
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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