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CAS 100-03-8 p-chlorobenzenesulphinic acid molecular structure lightbox
CAS RN: 100-03-8

p-chlorobenzenesulphinic acid

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250622 100mg In stock Shanghai Inquiry
Batchno.20260317 10g Out of stock Inquiry
Batchno.20251120 1g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20250526 250mg In stock Shanghai Inquiry
Batchno.20260528 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batchno.20260513 5g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS100-03-8
  • Purity/Analytical Methods: >99.0%
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100-03-8 / 4-chlorobenzenesulfinic acid

4-Chlorobenzenesulfinic acid | 100-03-8 | p-Chlorobenzenesulphinic acid

Standard CAS: 100-03-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100-03-8
Multi CAS
No
Molecular Formula
C6H5ClO2S
Molecular Weight
176.620000
Exact Mass
175.969878
SMILES
C1=CC(=CC=C1S(=O)O)Cl
InChI
InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)
InChIKey
AOQYAMDZQAEDLO-UHFFFAOYSA-N
Synonyms
4-Chlorobenzenesulfinic acid 100-03-8 p-Chlorobenzenesulphinic acid Benzenesulfinic acid, 4-chloro- p-Chlorobenzenesulfinic acid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.49
TPSA
37.3

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.43

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
2

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H290 (100%): May be corrosive to metals [Warning Corrosive to Metals] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501

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