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CAS 104729-49-9 1,1,2,2-TETRAFLUORO-2-(1,1,2,2-TETRAFLUOROETHOXY)ETHANESULPHONYL FLUORIDE molecular structure lightbox
CAS RN: 104729-49-9

1,1,2,2-TETRAFLUORO-2-(1,1,2,2-TETRAFLUOROETHOXY)ETHANESULPHONYL FLUORIDE

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Batchno.20251014 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS104729-49-9
  • Purity/Analytical Methods: >99.0%
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104729-49-9 / 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonyl fluoride

1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonyl Fluoride | 1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulphonyl fluoride | 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane-1-sulfonyl fluoride

Standard CAS: 104729-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104729-49-9
Multi CAS
No
Molecular Formula
C4HF9O3S
Molecular Weight
300.100000
Exact Mass
299.950269
SMILES
C(C(OC(C(F)(F)S(=O)(=O)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C4HF9O3S/c5-1(6)2(7,8)16-3(9,10)4(11,12)17(13,14)15/h1H
InChIKey
XLXYXEHVIIRCGY-UHFFFAOYSA-N
Synonyms
1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonyl Fluoride 1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulphonyl fluoride 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane-1-sulfonyl fluoride MFCD07778617 XLXYXEHVIIRCGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
31.96
TPSA
43.37

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
3.2
Consensus LogP
2.54
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

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

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