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CAS 1126969-29-6 4-(Pentafluorosulfur)benzyl bromide molecular structure lightbox
CAS RN: 1126969-29-6

4-(Pentafluorosulfur)benzyl bromide

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  • Product code: starshine_CAS1126969-29-6
  • Purity/Analytical Methods: >99.0%
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1126969-29-6 / [4-(bromomethyl)phenyl]-pentafluoro-lambda6-sulfane

4-(Pentafluorosulfur)benzyl bromide | MFCD16652420 | [4-(bromomethyl)phenyl]-pentafluoro-lambda6-sulfane

Standard CAS: 1126969-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1126969-29-6
Multi CAS
No
Molecular Formula
C7H6BrF5S
Molecular Weight
297.090000
Exact Mass
295.929370
SMILES
C1=CC(=CC=C1CBr)S(F)(F)(F)(F)F
InChI
InChI=1S/C7H6BrF5S/c8-5-6-1-3-7(4-2-6)14(9,10,11,12)13/h1-4H,5H2
InChIKey
BFHGXKUYFXAMOZ-UHFFFAOYSA-N
Synonyms
4-(Pentafluorosulfur)benzyl bromide MFCD16652420 [4-(bromomethyl)phenyl]-pentafluoro-lambda6-sulfane SCHEMBL2220475 4-(Pentafluorothio)benzyl bromide

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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