CAS RN: 672-31-1
3-(PENTAFLUOROSULFANYL)PHENOL
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS672-31-1
- Purity/Analytical Methods: >99.0%
672-31-1 / 3-(pentafluoro-lambda6-sulfanyl)phenol
Basic Information
CAS
672-31-1
Multi CAS
No
Molecular Formula
C6F5H5OS
Molecular Weight
220.160000
Exact Mass
219.998127
InChI
InChI=1S/C6H5F5OS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4,12H
InChIKey
KVOACEHJTNSNBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.5
TPSA
20.23
LogP / Solubility
WLOGP
4.05
MLOGP
3.57
XLogP3
4.8
Consensus LogP
4.14
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS672-46-8
- Purity/Analytical method: >99.0%
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