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CAS 1042443-60-6 2-ETHYLSULFONYLPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1042443-60-6

2-ETHYLSULFONYLPHENYLBORONIC ACID

  • Product code: SSC-005999
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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 1042443-60-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1042443-60-6 / (2-ethylsulfonylphenyl)boronic acid

2-ETHYLSULFONYLPHENYLBORONIC ACID | (2-(Ethylsulfonyl)phenyl)boronic acid | 2-(ethylsulfonyl)phenylboronic acid

Standard CAS: 1042443-60-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1042443-60-6
Multi CAS
No
Molecular Formula
C8H11BO4S
Molecular Weight
214.050000
Exact Mass
214.047110
SMILES
B(C1=CC=CC=C1S(=O)(=O)CC)(O)O
InChI
InChI=1S/C8H11BO4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey
GNCPGKLAKBQXAU-UHFFFAOYSA-N
Synonyms
2-ETHYLSULFONYLPHENYLBORONIC ACID (2-(Ethylsulfonyl)phenyl)boronic acid 2-(ethylsulfonyl)phenylboronic acid (2-ethylsulfonylphenyl)boronic acid MFCD03095198

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.99
TPSA
74.6

LogP / Solubility

WLOGP
-0.84
MLOGP
-0.74
XLogP3
-0.84
Consensus LogP
-0.81
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.62

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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