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CAS 42757-55-1 Octabromobisphenol-S molecular structure lightbox
CAS RN: 42757-55-1

Octabromobisphenol-S

  • Product code: SSC-151026
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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 42757-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

42757-55-1 / 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-(2,3-dibromopropoxy)benzene

Standard CAS: 42757-55-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42757-55-1
Multi CAS
Yes
Molecular Formula
C18H14BR8O4S
Molecular Weight
965.600000
Exact Mass
965.399780
InChI
InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2
InChIKey
CWZVMVIHYSYLSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
153.14
TPSA
52.6

LogP / Solubility

WLOGP
8.64
MLOGP
7.7
XLogP3
8.6
Consensus LogP
8.31
Log S (ESOL)
-10.9
Class (ESOL)
Insoluble
Log S (Ali)
-13.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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