CAS RN: 199461-16-0
Benzoic acid, 3-(fluorosulfonyl)-4-methoxy-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS199461-16-0
- Purity/Analytical Methods: >99.0%
199461-16-0 / 3-fluorosulfonyl-4-methoxybenzoic acid
Basic Information
CAS
199461-16-0
Multi CAS
No
Molecular Formula
C8H7FO5S
Molecular Weight
234.200000
Exact Mass
233.999823
SMILES
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)F
InChI
InChI=1S/C8H7FO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)
InChIKey
TXPKNOFHNYQSLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.25
TPSA
80.67
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
1.2
Consensus LogP
1.06
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
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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