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CAS 1314406-51-3 4-(MethylsulfonaMido)-2-(trifluoroMethyl)benzoic Acid molecular structure lightbox
CAS RN: 1314406-51-3

4-(MethylsulfonaMido)-2-(trifluoroMethyl)benzoic Acid

  • Product code: SSC-038345
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1314406-51-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1314406-51-3 / 4-(methanesulfonamido)-2-(trifluoromethyl)benzoic acid

Standard CAS: 1314406-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314406-51-3
Multi CAS
No
Molecular Formula
C9H8F3NO4S
Molecular Weight
283.230000
Exact Mass
283.012613
SMILES
CS(=O)(=O)NC1=CC(=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO4S/c1-18(16,17)13-5-2-3-6(8(14)15)7(4-5)9(10,11)12/h2-4,13H,1H3,(H,14,15)
InChIKey
ORIYXKNOBZJBMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.87
TPSA
83.47

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.3
Consensus LogP
1.55
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

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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