CAS RN: 773872-71-2
3-(Hydroxymethyl)sulphur pentafluoride, 3-(Pentafluorosulphanyl)benzyl alcohol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250527 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS773872-71-2
- Purity/Analytical Methods: >99.0%
773872-71-2 / [3-(pentafluoro-lambda6-sulfanyl)phenyl]methanol
Basic Information
CAS
773872-71-2
Multi CAS
No
Molecular Formula
C7F5H7OS
Molecular Weight
234.190000
Exact Mass
234.013777
InChI
InChI=1S/C7H7F5OS/c8-14(9,10,11,12)7-3-1-2-6(4-7)5-13/h1-4,13H,5H2
InChIKey
ZKRNAZYJHXJIFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.76
TPSA
20.23
LogP / Solubility
WLOGP
3.84
MLOGP
3.38
XLogP3
4.6
Consensus LogP
3.94
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
