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CAS 29771-85-5 Ethyl 2-(Ethylsulfonyl)acetate molecular structure lightbox
CAS RN: 29771-85-5

Ethyl 2-(Ethylsulfonyl)acetate

  • Product code: SSC-132929
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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, 5g
  • 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 29771-85-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

29771-85-5 / ethyl 2-ethylsulfonylacetate

Standard CAS: 29771-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29771-85-5
Multi CAS
No
Molecular Formula
C6H12O4S
Molecular Weight
180.220000
Exact Mass
180.045630
InChI
InChI=1S/C6H12O4S/c1-3-10-6(7)5-11(8,9)4-2/h3-5H2,1-2H3
InChIKey
JEDBCOAXHKEYMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
40.96
TPSA
60.44

LogP / Solubility

WLOGP
-0.02
MLOGP
-0.02
XLogP3
0.3
Consensus LogP
0.09
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
Class (SILICOS-IT)
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)
-3.83

Drug-likeness / Medicinal Chemistry

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

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