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CAS 98040-93-8 Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 98040-93-8

Benzoic acid, pentafluoro-, 1,1-dimethylethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS98040-93-8
  • Purity/Analytical Methods: >99.0%
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98040-93-8 / tert-butyl 2,3,4,5,6-pentafluorobenzoate

Standard CAS: 98040-93-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98040-93-8
Multi CAS
No
Molecular Formula
C11F5H9O2
Molecular Weight
268.180000
Exact Mass
268.052270
InChI
InChI=1S/C11H9F5O2/c1-11(2,3)18-10(17)4-5(12)7(14)9(16)8(15)6(4)13/h1-3H3
InChIKey
MWMSVYICOCCEKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.4
TPSA
26.3

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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