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CAS 2096331-73-4 3-(Ethylsulfonyl)phenylboronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 2096331-73-4

3-(Ethylsulfonyl)phenylboronic Acid Pinacol Ester

  • Product code: SSC-099413
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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: ≥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 2096331-73-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2096331-73-4 / 2-(3-ethylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 2096331-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096331-73-4
Multi CAS
No
Molecular Formula
C14H21BO4S
Molecular Weight
296.200000
Exact Mass
296.125361
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)S(=O)(=O)CC
InChI
InChI=1S/C14H21BO4S/c1-6-20(16,17)12-9-7-8-11(10-12)15-18-13(2,3)14(4,5)19-15/h7-10H,6H2,1-5H3
InChIKey
CBOADIUKJNYYPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
79.88
TPSA
52.6

LogP / Solubility

WLOGP
1.78
MLOGP
1.58
XLogP3
1.78
Consensus LogP
1.71
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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