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CAS 2022186-75-8 S-(difluoromethyl) benzenesulfonothioate molecular structure lightbox
CAS RN: 2022186-75-8

S-(difluoromethyl) benzenesulfonothioate

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  • Product code: starshine_CAS2022186-75-8
  • Purity/Analytical Methods: >99.0%
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2022186-75-8 / difluoromethylsulfanylsulfonylbenzene

Standard CAS: 2022186-75-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2022186-75-8
Multi CAS
No
Molecular Formula
C7H6F2O2S2
Molecular Weight
224.300000
Exact Mass
223.977728
SMILES
C1=CC=C(C=C1)S(=O)(=O)SC(F)F
InChI
InChI=1S/C7H6F2O2S2/c8-7(9)12-13(10,11)6-4-2-1-3-5-6/h1-5,7H
InChIKey
NPYLAQOEYDMMJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.22
TPSA
34.14

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.5
Consensus LogP
2.29
Log S (ESOL)
-2.84
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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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