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CAS 17025-47-7 Tribromomethyl Phenyl Sulfone molecular structure lightbox
CAS RN: 17025-47-7

Tribromomethyl Phenyl Sulfone

  • Product code: SSC-074853
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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: 100g
  • 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 17025-47-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

17025-47-7 / tribromomethylsulfonylbenzene

Standard CAS: 17025-47-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17025-47-7
Multi CAS
No
Molecular Formula
C7H5Br3O2S
Molecular Weight
392.890000
Exact Mass
391.753990
SMILES
C1=CC=C(C=C1)S(=O)(=O)C(Br)(Br)Br
InChI
InChI=1S/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H
InChIKey
DWWMSEANWMWMCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
63.14
TPSA
34.14

LogP / Solubility

WLOGP
3.26
MLOGP
2.89
XLogP3
3.9
Consensus LogP
3.35
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (86.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (86.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (86.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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