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CAS 2613-26-5 3-Nitrophenylsulfur Pentafluoride molecular structure lightbox
CAS RN: 2613-26-5

3-Nitrophenylsulfur Pentafluoride

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Batchno.20250801 250mg Out of stock Inquiry
  • Product code: ICTN0742
  • Purity/Analytical Methods: >96.0%(GC)
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2613-26-5 / pentafluoro-(3-nitrophenyl)-lambda6-sulfane

Standard CAS: 2613-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2613-26-5
Multi CAS
No
Molecular Formula
C6H4F5NO2S
Molecular Weight
249.160000
Exact Mass
248.988290
SMILES
C1=CC(=CC(=C1)S(F)(F)(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H
InChIKey
FSTNQYCPXJMFMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.49
TPSA
43.14

LogP / Solubility

WLOGP
4.25
MLOGP
3.75
XLogP3
5.2
Consensus LogP
4.4
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-1.22

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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