CAS RN: 16844-27-2
TOLUENE-4-SULFINIC ACID LITHIUM SALT
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS16844-27-2
- Purity/Analytical Methods: >99.0%
16844-27-2 / lithium 4-methylbenzenesulfinate
Basic Information
CAS
16844-27-2
Multi CAS
No
Molecular Formula
C7H7LiO2S
Molecular Weight
162.200000
Exact Mass
162.032679
SMILES
[Li+].CC1=CC=C(C=C1)S(=O)[O-]
InChI
InChI=1S/C7H8O2S.Li/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1
InChIKey
MSUZXYWQEDRGFN-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.36
TPSA
40.13
LogP / Solubility
WLOGP
-1.76
MLOGP
-1.56
XLogP3
-1.76
Consensus LogP
-1.69
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
0.38
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.63
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501
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