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CAS 1395417-57-8 Oxetan-3-ylmethyl 4-methylbenzenesulfonate molecular structure lightbox
CAS RN: 1395417-57-8

Oxetan-3-ylmethyl 4-methylbenzenesulfonate

  • Product code: SSC-050163
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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 1395417-57-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1395417-57-8 / oxetan-3-ylmethyl 4-methylbenzenesulfonate

Standard CAS: 1395417-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1395417-57-8
Multi CAS
No
Molecular Formula
C11H14O4S
Molecular Weight
242.290000
Exact Mass
242.061280
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2COC2
InChI
InChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-8-10-6-14-7-10/h2-5,10H,6-8H2,1H3
InChIKey
DZDXQYOMYPRXBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
58.63
TPSA
52.6

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1.3
Consensus LogP
1.28
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-3.24

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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