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CAS 2271046-99-0 4-(Azidosulfonyl)-2,3,5,6-tetrafluorobenzoic Acid molecular structure lightbox
CAS RN: 2271046-99-0

4-(Azidosulfonyl)-2,3,5,6-tetrafluorobenzoic Acid

  • Product code: SSC-110751
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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: 0.1g
  • 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 2271046-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

2271046-99-0 / 4-azidosulfonyl-2,3,5,6-tetrafluorobenzoic acid

Standard CAS: 2271046-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2271046-99-0
Multi CAS
No
Molecular Formula
C7HF4N3O4S
Molecular Weight
299.160000
Exact Mass
298.962389
SMILES
C1(=C(C(=C(C(=C1F)F)S(=O)(=O)N=[N+]=[N-])F)F)C(=O)O
InChI
InChI=1S/C7HF4N3O4S/c8-2-1(7(15)16)3(9)5(11)6(4(2)10)19(17,18)14-13-12/h(H,15,16)
InChIKey
GPNZIFZDTAEUDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.57
TPSA
120.2

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
2.4
Consensus LogP
2.02
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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