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CAS 68227-70-3 o-chlorophenyl o-aminobenzenesulphonate molecular structure lightbox
CAS RN: 68227-70-3

o-chlorophenyl o-aminobenzenesulphonate

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Batchno.20250726 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS68227-70-3
  • Purity/Analytical Methods: >99.0%
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68227-70-3 / (2-chlorophenyl) 2-aminobenzenesulfonate

Standard CAS: 68227-70-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68227-70-3
Multi CAS
Yes
Molecular Formula
C12H10CLNO3S
Molecular Weight
283.730000
Exact Mass
283.006992
InChI
InChI=1S/C12H10ClNO3S/c13-9-5-1-3-7-11(9)17-18(15,16)12-8-4-2-6-10(12)14/h1-8H,14H2
InChIKey
PYHMYLMGXGHSBK-UHFFFAOYSA-N

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
70.12
TPSA
69.39

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
3.5
Consensus LogP
2.86
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

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

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