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CAS 1215295-91-2 4-bromo-3-methoxybenzenesulfonyl chloride(SALTDATA: FREE) molecular structure lightbox
CAS RN: 1215295-91-2

4-bromo-3-methoxybenzenesulfonyl chloride(SALTDATA: FREE)

  • Product code: SSC-024067
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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 1215295-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1215295-91-2 / 4-bromo-3-methoxybenzenesulfonyl chloride

Standard CAS: 1215295-91-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1215295-91-2
Multi CAS
No
Molecular Formula
C7H6BrClO3S
Molecular Weight
285.540000
Exact Mass
283.890960
SMILES
COC1=C(C=CC(=C1)S(=O)(=O)Cl)Br
InChI
InChI=1S/C7H6BrClO3S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,1H3
InChIKey
APCCBOUSWYTPJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.73
TPSA
43.37

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.77

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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