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CAS 1956332-63-0 3-(trifluoromethyl)quinoline-7-sulfonyl chloride molecular structure lightbox
CAS RN: 1956332-63-0

3-(trifluoromethyl)quinoline-7-sulfonyl chloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260304 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1956332-63-0
  • Purity/Analytical Methods: >99.0%
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1956332-63-0 / 3-(trifluoromethyl)quinoline-7-sulfonyl chloride

Standard CAS: 1956332-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956332-63-0
Multi CAS
No
Molecular Formula
C10H5ClF3NO2S
Molecular Weight
295.670000
Exact Mass
294.968162
SMILES
C1=CC(=CC2=NC=C(C=C21)C(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C10H5ClF3NO2S/c11-18(16,17)8-2-1-6-3-7(10(12,13)14)5-15-9(6)4-8/h1-5H
InChIKey
OGNPUOHQFSPZAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.78
TPSA
47.03

LogP / Solubility

WLOGP
3.18
MLOGP
2.81
XLogP3
3.1
Consensus LogP
3.03
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

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

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