CAS RN: 203126-21-0
4-Methylphenylsulphur pentafluoride
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS203126-21-0
- Purity/Analytical Methods: >99.0%
203126-21-0 / pentafluoro-(4-methylphenyl)-lambda6-sulfane
Basic Information
CAS
203126-21-0
Multi CAS
No
Molecular Formula
C7H7F5S
Molecular Weight
218.190000
Exact Mass
218.018862
SMILES
CC1=CC=C(C=C1)S(F)(F)(F)(F)F
InChI
InChI=1S/C7H7F5S/c1-6-2-4-7(5-3-6)13(8,9,10,11)12/h2-5H,1H3
InChIKey
MFSRNICSILXXMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
42.58
TPSA
1.0000
LogP / Solubility
WLOGP
4.65
MLOGP
4.1
XLogP3
5.6
Consensus LogP
4.78
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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)
-0.75
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)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501
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- Product Code: starshine_CAS20316-62-5
- Purity/Analytical method: >99.0%
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