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CAS 155990-90-2 Pentafluoro(3-hydroxy-1-propenyl)sulfur molecular structure lightbox
CAS RN: 155990-90-2

Pentafluoro(3-hydroxy-1-propenyl)sulfur

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Batchno.20260514 50mg Out of stock Inquiry
  • Product code: starshine_CAS155990-90-2
  • Purity/Analytical Methods: >99.0%
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155990-90-2 / (E)-3-(pentafluoro-lambda6-sulfanyl)prop-2-en-1-ol

Standard CAS: 155990-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155990-90-2
Multi CAS
No
Molecular Formula
C3H5F5OS
Molecular Weight
184.130000
Exact Mass
183.998127
SMILES
C(/C=C/S(F)(F)(F)(F)F)O
InChI
InChI=1S/C3H5F5OS/c4-10(5,6,7,8)3-1-2-9/h1,3,9H,2H2/b3-1+
InChIKey
MGHHQQCFLJIKOP-HNQUOIGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.36
TPSA
20.23

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
3.1
Consensus LogP
2.78
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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