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CAS 17202-49-2 4-CARBOXYBENZENESULFONYL AZIDE molecular structure lightbox
CAS RN: 17202-49-2

4-CARBOXYBENZENESULFONYL AZIDE

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4 package records2 with current stock2 grade groups
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Batchno.20250416 1g Out of stock Inquiry
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  • Product code: starshine_CAS17202-49-2
  • Purity/Analytical Methods: >99.0%
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17202-49-2 / 4-azidosulfonylbenzoic acid

Standard CAS: 17202-49-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17202-49-2
Multi CAS
No
Molecular Formula
C7H5N3O4S
Molecular Weight
227.200000
Exact Mass
227.000077
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)N=[N+]=[N-]
InChI
InChI=1S/C7H5N3O4S/c8-9-10-15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
InChIKey
OWULJVXJAZBQLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.73
TPSA
120.2

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
2
Consensus LogP
1.53
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-3.12

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
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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