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CAS 124397-36-0 Benzoic acid, 3-(fluorosulfonyl)-, methyl ester molecular structure lightbox
CAS RN: 124397-36-0

Benzoic acid, 3-(fluorosulfonyl)-, methyl ester

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251210 100mg In stock Shanghai Inquiry
Batchno.20260224 1g In stock Shanghai Inquiry
Batchno.20250202 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250314 5g Out of stock Inquiry
  • Product code: starshine_CAS124397-36-0
  • Purity/Analytical Methods: >99.0%
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124397-36-0 / methyl 3-fluorosulfonylbenzoate

Standard CAS: 124397-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124397-36-0
Multi CAS
No
Molecular Formula
C8H7FO4S
Molecular Weight
218.200000
Exact Mass
218.004908
SMILES
COC(=O)C1=CC(=CC=C1)S(=O)(=O)F
InChI
InChI=1S/C8H7FO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3
InChIKey
JEGFLTZACMZIDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.08
TPSA
60.44

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
2
Consensus LogP
1.38
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-3.25

Drug-likeness / Medicinal Chemistry

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

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