CAS RN: 1384428-37-8
4-(fluorosulfonyl)thiophene-2-carboxylic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1384428-37-8
- Purity/Analytical Methods: >99.0%
1384428-37-8 / 4-fluorosulfonylthiophene-2-carboxylic acid
Basic Information
CAS
1384428-37-8
Multi CAS
No
Molecular Formula
C5H3FO4S2
Molecular Weight
210.200000
Exact Mass
209.945679
SMILES
C1=C(SC=C1S(=O)(=O)F)C(=O)O
InChI
InChI=1S/C5H3FO4S2/c6-12(9,10)3-1-4(5(7)8)11-2-3/h1-2H,(H,7,8)
InChIKey
VKBWICAAHPQULB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.57
TPSA
71.44
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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