CAS RN: 1422-41-9
1-Fluoro-3-(pentafluorothio)benzene, 1-Fluoro-3-(pentafluorosulphanyl)benzene
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1422-41-9
- Purity/Analytical Methods: >99.0%
1422-41-9 / pentafluoro-(3-fluorophenyl)-lambda6-sulfane
Basic Information
CAS
1422-41-9
Multi CAS
No
Molecular Formula
C6H4F6S
Molecular Weight
222.150000
Exact Mass
221.993790
SMILES
C1=CC(=CC(=C1)S(F)(F)(F)(F)F)F
InChI
InChI=1S/C6H4F6S/c7-5-2-1-3-6(4-5)13(8,9,10,11)12/h1-4H
InChIKey
BHSBZHVAWYGOQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
37.8
TPSA
1.0000
LogP / Solubility
WLOGP
4.48
MLOGP
3.95
XLogP3
5.3
Consensus LogP
4.58
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
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)
-0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
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