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CAS 22821-85-8 1,3-Bis(methylsulphonyl)benzene molecular structure lightbox
CAS RN: 22821-85-8

1,3-Bis(methylsulphonyl)benzene

  • Product code: SSC-111082
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22821-85-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22821-85-8 / 1,3-bis(methylsulfonyl)benzene

Standard CAS: 22821-85-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22821-85-8
Multi CAS
No
Molecular Formula
C8H10O4S2
Molecular Weight
234.300000
Exact Mass
234.002051
SMILES
CS(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)C
InChI
InChI=1S/C8H10O4S2/c1-13(9,10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3
InChIKey
ULPSIJNRIUSOBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.66
TPSA
68.28

LogP / Solubility

WLOGP
0.49
MLOGP
0.44
XLogP3
0.8
Consensus LogP
0.58
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-3.8

Drug-likeness / Medicinal Chemistry

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

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