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CAS 1016-05-3 Dibenzothiophene 5,5-Dioxide molecular structure lightbox
CAS RN: 1016-05-3

Dibenzothiophene 5,5-Dioxide

  • Product code: SSC-002423
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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: 25g
  • Available purity: ≥97%
  • 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 1016-05-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

1016-05-3 / dibenzothiophene 5,5-dioxide

Dibenzothiophene sulfone | Dibenzo[b,d]thiophene 5,5-dioxide | Dibenzothiophene 5,5-dioxide

Standard CAS: 1016-05-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1016-05-3
Multi CAS
Yes
Molecular Formula
C12H8O2S
Molecular Weight
216.260000
Exact Mass
216.024501
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H
InChIKey
IKJFYINYNJYDTA-UHFFFAOYSA-N
Synonyms
Dibenzothiophene sulfone Dibenzo[b,d]thiophene 5,5-dioxide Dibenzothiophene 5,5-dioxide Dibenzothiophene-5,5-dioxide Dibenzothiophene dioxide

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
H-bond acceptors
2
Molar refractivity
57.33
TPSA
34.14

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.37
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

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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