CAS RN: 1422570-52-2
Benzoic acid, 2-bromo-5-(fluorosulfonyl)-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1422570-52-2
- Purity/Analytical Methods: >99.0%
1422570-52-2 / 2-bromo-5-fluorosulfonylbenzoic acid
Basic Information
CAS
1422570-52-2
Multi CAS
No
Molecular Formula
C7H4BrFO4S
Molecular Weight
283.070000
Exact Mass
281.899770
SMILES
C1=CC(=C(C=C1S(=O)(=O)F)C(=O)O)Br
InChI
InChI=1S/C7H4BrFO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
NRNIUFYRZKHAMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.4
TPSA
71.44
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
2.8
Consensus LogP
2.07
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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