CAS RN: 1588441-34-2
4-Methylbenzenesulfinic acid hydrate
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1588441-34-2
- Purity/Analytical Methods: >99.0%
1588441-34-2 / 4-methylbenzenesulfinic acid;hydrate
Basic Information
CAS
1588441-34-2
Multi CAS
No
Molecular Formula
C7H10O3S
Molecular Weight
174.220000
Exact Mass
174.035065
SMILES
CC1=CC=C(C=C1)S(=O)O.O
InChI
InChI=1S/C7H8O2S.H2O/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);1H2
InChIKey
LCCBBKVHTKWUDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.83
TPSA
68.8
LogP / Solubility
WLOGP
0.75
MLOGP
0.66
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-3.25
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
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