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CAS 16670-48-7 2-Chloroethyl Benzenesulfonate molecular structure lightbox
CAS RN: 16670-48-7

2-Chloroethyl Benzenesulfonate

  • Product code: SSC-072742
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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: 5g
  • Available purity: ≥98%
  • 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 16670-48-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry

16670-48-7 / 2-chloroethyl benzenesulfonate

Standard CAS: 16670-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16670-48-7
Multi CAS
No
Molecular Formula
C8H9ClO3S
Molecular Weight
220.670000
Exact Mass
219.996093
SMILES
C1=CC=C(C=C1)S(=O)(=O)OCCCl
InChI
InChI=1S/C8H9ClO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
CIIGWOXXOUVEAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
50.3
TPSA
43.37

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.8
Consensus LogP
1.62
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.91

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

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