CAS RN: 1229627-84-2
Benzoic acid, 2-fluoro-5-sulfino-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1229627-84-2
- Purity/Analytical Methods: >99.0%
1229627-84-2 / 2-fluoro-5-sulfinobenzoic acid
Basic Information
CAS
1229627-84-2
Multi CAS
No
Molecular Formula
C7H5FO4S
Molecular Weight
204.180000
Exact Mass
203.989258
SMILES
C1=CC(=C(C=C1S(=O)O)C(=O)O)F
InChI
InChI=1S/C7H5FO4S/c8-6-2-1-4(13(11)12)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12)
InChIKey
GZFRSLKOQLCINJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.4
TPSA
74.6
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
0.7
Consensus LogP
0.92
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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