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CAS 1072952-07-8 3-ETHYLSULFINYLPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072952-07-8

3-ETHYLSULFINYLPHENYLBORONIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1072952-07-8
  • Purity/Analytical Methods: >99.0%
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1072952-07-8 / (3-ethylsulfinylphenyl)boronic acid

(3-(Ethylsulfinyl)phenyl)boronic acid | 3-ETHYLSULFINYLPHENYLBORONIC ACID | (3-ethylsulfinylphenyl)boronic acid

Standard CAS: 1072952-07-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072952-07-8
Multi CAS
No
Molecular Formula
C8H11BO3S
Molecular Weight
198.050000
Exact Mass
198.052196
SMILES
B(C1=CC(=CC=C1)S(=O)CC)(O)O
InChI
InChI=1S/C8H11BO3S/c1-2-13(12)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey
DHBFKULBTXMUOK-UHFFFAOYSA-N
Synonyms
(3-(Ethylsulfinyl)phenyl)boronic acid 3-ETHYLSULFINYLPHENYLBORONIC ACID (3-ethylsulfinylphenyl)boronic acid MFCD03092933 [3-(ETHANESULFINYL)PHENYL]BORONIC ACID

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.22
TPSA
57.53

LogP / Solubility

WLOGP
-0.51
MLOGP
-0.45
XLogP3
-0.51
Consensus LogP
-0.49
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
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)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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