Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 5g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
23276-69-9 / 1-methyl-2-methylsulfonylbenzene
Basic Information
CAS
23276-69-9
Multi CAS
No
Molecular Formula
C8H10O2S
Molecular Weight
170.230000
Exact Mass
170.040151
SMILES
CC1=CC=CC=C1S(=O)(=O)C
InChI
InChI=1S/C8H10O2S/c1-7-5-3-4-6-8(7)11(2,9)10/h3-6H,1-2H3
InChIKey
KZBQJUIDAWPMJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.29
TPSA
34.14
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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