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CAS 208121-88-4 3-(4-FluorophenylsulfonaMido)propanoic acid molecular structure lightbox
CAS RN: 208121-88-4

3-(4-FluorophenylsulfonaMido)propanoic acid

  • Product code: SSC-097892
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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: 1g
  • 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 208121-88-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

208121-88-4 / 3-[(4-fluorophenyl)sulfonylamino]propanoic acid

Standard CAS: 208121-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208121-88-4
Multi CAS
No
Molecular Formula
C9H10FNO4S
Molecular Weight
247.250000
Exact Mass
247.031457
SMILES
C1=CC(=CC=C1F)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C9H10FNO4S/c10-7-1-3-8(4-2-7)16(14,15)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKey
UDQZLIWXZJFLPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.84
TPSA
83.47

LogP / Solubility

WLOGP
0.58
MLOGP
0.51
XLogP3
0.5
Consensus LogP
0.53
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-3.82

Drug-likeness / Medicinal Chemistry

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

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