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CAS 27886-58-4 2-Chloro-benzenesulfonic acid molecular structure lightbox
CAS RN: 27886-58-4

2-Chloro-benzenesulfonic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260322 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS27886-58-4
  • Purity/Analytical Methods: >99.0%
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27886-58-4 / 2-chlorobenzenesulfonic acid

Standard CAS: 27886-58-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27886-58-4
Multi CAS
Yes
Molecular Formula
C6H5ClO3S
Molecular Weight
192.620000
Exact Mass
191.964793
InChI
InChI=1S/C6H5ClO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey
MNURPFVONZPVLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.27
TPSA
54.37

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
0.9
Consensus LogP
1.3
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

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

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