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CAS 170727-02-3 3-Bromothiophene-2-sulphonyl chloride molecular structure lightbox
CAS RN: 170727-02-3

3-Bromothiophene-2-sulphonyl chloride

  • Product code: SSC-075167
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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 170727-02-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

170727-02-3 / 3-bromothiophene-2-sulfonyl chloride

Standard CAS: 170727-02-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
170727-02-3
Multi CAS
No
Molecular Formula
C4H2BrClO2S2
Molecular Weight
261.500000
Exact Mass
259.836810
SMILES
C1=CSC(=C1Br)S(=O)(=O)Cl
InChI
InChI=1S/C4H2BrClO2S2/c5-3-1-2-9-4(3)10(6,7)8/h1-2H
InChIKey
OPLMNCCLQDVCTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.06
TPSA
34.14

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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