CAS RN: 19093-34-6
2-(METHYLSULFINYL)BENZENECARBOXYLIC ACID
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS19093-34-6
- Purity/Analytical Methods: >99.0%
19093-34-6 / 2-methylsulfinylbenzoic acid
Basic Information
CAS
19093-34-6
Multi CAS
No
Molecular Formula
C8H8O3S
Molecular Weight
184.210000
Exact Mass
184.019415
SMILES
CS(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C8H8O3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
JVYFTEBQXOBPAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.73
TPSA
54.37
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
0.6
Consensus LogP
0.9
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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