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CAS 251096-97-6 1-(3-(TRIFLUOROMETHYL)BENZENESULFONYL)PROLINE molecular structure lightbox
CAS RN: 251096-97-6

1-(3-(TRIFLUOROMETHYL)BENZENESULFONYL)PROLINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251213 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS251096-97-6
  • Purity/Analytical Methods: >99.0%
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251096-97-6 / (2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

Standard CAS: 251096-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
251096-97-6
Multi CAS
No
Molecular Formula
C12H12F3NO4S
Molecular Weight
323.290000
Exact Mass
323.043914
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)
InChIKey
RYNZZKHRKJIGHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.99
TPSA
74.68

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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