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CAS 1029145-99-0 3-broMo-4-Methylbenzene-1-sulfonyl chloride molecular structure lightbox
CAS RN: 1029145-99-0

3-broMo-4-Methylbenzene-1-sulfonyl chloride

  • Product code: SSC-004255
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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 1029145-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1029145-99-0 / 3-bromo-4-methylbenzenesulfonyl chloride

3-bromo-4-methylbenzene-1-sulfonyl chloride | 3-bromo-4-methylbenzenesulfonyl chloride | 3-Bromo-4-methyl-benzenesulfonyl chloride

Standard CAS: 1029145-99-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1029145-99-0
Multi CAS
No
Molecular Formula
C7H6BrClO2S
Molecular Weight
269.540000
Exact Mass
267.896040
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)Cl)Br
InChI
InChI=1S/C7H6BrClO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3
InChIKey
WAABTFILMSXGKZ-UHFFFAOYSA-N
Synonyms
3-bromo-4-methylbenzene-1-sulfonyl chloride 3-bromo-4-methylbenzenesulfonyl chloride 3-Bromo-4-methyl-benzenesulfonyl chloride MFCD12922946 SCHEMBL7546641

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.92
TPSA
34.14

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
3
Consensus LogP
2.69
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.46

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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