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CAS 1171901-60-2 4-(3-Pyridyloxy)benzenesulfonyl chloride hydrochloride molecular structure lightbox
CAS RN: 1171901-60-2

4-(3-Pyridyloxy)benzenesulfonyl chloride hydrochloride

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Batchno.20260314 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1171901-60-2
  • Purity/Analytical Methods: >99.0%
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1171901-60-2 / 4-pyridin-3-yloxybenzenesulfonyl chloride;hydrochloride

4-(Pyridin-3-yloxy)benzene-1-sulfonyl chloride hydrochloride | 4-(3-Pyridyloxy)benzenesulfonyl chloride hydrochloride | 4-(pyridin-3-yloxy)benzenesulfonyl chloride hydrochloride

Standard CAS: 1171901-60-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1171901-60-2
Multi CAS
Yes
Molecular Formula
C11H9Cl2NO3S
Molecular Weight
306.200000
Exact Mass
304.968020
SMILES
C1=CC(=CN=C1)OC2=CC=C(C=C2)S(=O)(=O)Cl.Cl
InChI
InChI=1S/C11H8ClNO3S.ClH/c12-17(14,15)11-5-3-9(4-6-11)16-10-2-1-7-13-8-10;/h1-8H;1H
InChIKey
YZMZUVZCTQBNLP-UHFFFAOYSA-N
Synonyms
4-(Pyridin-3-yloxy)benzene-1-sulfonyl chloride hydrochloride 4-(3-Pyridyloxy)benzenesulfonyl chloride hydrochloride 4-(pyridin-3-yloxy)benzenesulfonyl chloride hydrochloride 4-pyridin-3-yloxybenzenesulfonyl chloride;hydrochloride MFCD01862557

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.04
TPSA
56.26

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
3.22
Consensus LogP
3.1
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

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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