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CAS 13656-52-5 3-(Difluoromethoxy)benzenesulphonyl chloride molecular structure lightbox
CAS RN: 13656-52-5

3-(Difluoromethoxy)benzenesulphonyl chloride

  • Product code: SSC-045579
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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: ＞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 13656-52-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

13656-52-5 / 4,5-dichloro-2-fluorobenzenesulfonyl chloride

Standard CAS: 13656-52-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13656-52-5
Multi CAS
No
Molecular Formula
C6H2Cl3FO2S
Molecular Weight
263.500000
Exact Mass
261.882512
SMILES
C1=C(C(=CC(=C1Cl)Cl)S(=O)(=O)Cl)F
InChI
InChI=1S/C6H2Cl3FO2S/c7-3-1-5(10)6(2-4(3)8)13(9,11)12/h1-2H
InChIKey
ASIHENVNFXQLOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.46
TPSA
34.14

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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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