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CAS 21639-41-8 2-FORMYLBENZENESULFONYL CHLORIDE molecular structure lightbox
CAS RN: 21639-41-8

2-FORMYLBENZENESULFONYL CHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21639-41-8
  • Purity/Analytical Methods: >99.0%
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21639-41-8 / 2-formylbenzenesulfonyl chloride

Standard CAS: 21639-41-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21639-41-8
Multi CAS
No
Molecular Formula
C7H5ClO3S
Molecular Weight
204.630000
Exact Mass
203.964793
SMILES
C1=CC=C(C(=C1)C=O)S(=O)(=O)Cl
InChI
InChI=1S/C7H5ClO3S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-5H
InChIKey
GSUMVXPZWCITFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.87
TPSA
51.21

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.96

Drug-likeness / Medicinal Chemistry

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

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