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CAS 957035-04-0 4-(Methylsulfonyloxy)phenylboronic acid molecular structure lightbox
CAS RN: 957035-04-0

4-(Methylsulfonyloxy)phenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS957035-04-0
  • Purity/Analytical Methods: >99.0%
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957035-04-0 / (4-methylsulfonyloxyphenyl)boronic acid

Standard CAS: 957035-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957035-04-0
Multi CAS
No
Molecular Formula
BC7H9O5S
Molecular Weight
216.020000
Exact Mass
216.026375
InChI
InChI=1S/C7H9BO5S/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKey
OCARLQIMSVDSQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
51.74
TPSA
83.83

LogP / Solubility

WLOGP
-1.3
MLOGP
-1.14
XLogP3
-1.3
Consensus LogP
-1.25
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.35
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

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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