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CAS 1351499-67-6 1,3,2-Dioxaborolane, 2-[3-fluoro-4-[(methylsulfonyl)methyl]phenyl]-4,4,5,5-tetramethyl- molecular structure lightbox
CAS RN: 1351499-67-6

1,3,2-Dioxaborolane, 2-[3-fluoro-4-[(methylsulfonyl)methyl]phenyl]-4,4,5,5-tetramethyl-

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Batchno.20250425 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1351499-67-6
  • Purity/Analytical Methods: >99.0%
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1351499-67-6 / 2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1351499-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1351499-67-6
Multi CAS
No
Molecular Formula
C14H20BFO4S
Molecular Weight
314.200000
Exact Mass
314.115939
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CS(=O)(=O)C)F
InChI
InChI=1S/C14H20BFO4S/c1-13(2)14(3,4)20-15(19-13)11-7-6-10(12(16)8-11)9-21(5,17)18/h6-8H,9H2,1-5H3
InChIKey
PLQJXELCMSDSMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
80.66
TPSA
52.6

LogP / Solubility

WLOGP
1.67
MLOGP
1.48
XLogP3
1.67
Consensus LogP
1.61
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-3.45

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
2.5

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