![CAS 1023815-74-8 (3,3-dimethoxy-1-{[(4-methylbenzenesulfonyl)oxy]methyl}cyclobutyl)methyl 4-methylbenzene-1-sulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1023815-74-8.gif)
CAS RN: 1023815-74-8
(3,3-dimethoxy-1-{[(4-methylbenzenesulfonyl)oxy]methyl}cyclobutyl)methyl 4-methylbenzene-1-sulfonate
- Product code: SSC-003659
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: 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 1 In Stock | Beijing | Inquiry |
| 5g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 1 In Stock | Beijing | Inquiry |
| 100g | >97% | 1 In Stock | Shenzhen | Inquiry |
1023815-74-8 / [3,3-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 4-methylbenzenesulfonate
(3,3-dimethoxy-1-{[(4-methylbenzenesulfonyl)oxy]methyl}cyclobutyl)methyl 4-methylbenzene-1-sulfonate | MFCD09881300 | [3,3-dimethoxy-1-(p-tolylsulfonyloxymethyl)cyclobutyl]methyl 4-methylbenzenesulfonate
Basic Information
CAS
1023815-74-8
Multi CAS
No
Molecular Formula
C22H28O8S2
Molecular Weight
484.600000
Exact Mass
484.122560
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2(CC(C2)(OC)OC)COS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H28O8S2/c1-17-5-9-19(10-6-17)31(23,24)29-15-21(13-22(14-21,27-3)28-4)16-30-32(25,26)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3
InChIKey
QFXYVIUEQYBCKC-UHFFFAOYSA-N
Synonyms
(3,3-dimethoxy-1-{[(4-methylbenzenesulfonyl)oxy]methyl}cyclobutyl)methyl 4-methylbenzene-1-sulfonate
MFCD09881300
[3,3-dimethoxy-1-(p-tolylsulfonyloxymethyl)cyclobutyl]methyl 4-methylbenzenesulfonate
1,1-Cyclobutanedimethanol, 3,3-dimethoxy-, 1,1-bis(4-methylbenzenesulfonate)
(3,3-DIMETHOXY-1-{[(4-METHYLBENZENESULFONYL)OXY]METHYLCYCLOBUTYL)METHYL 4-METHYLBENZENE-1-SULFONATE
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
8
Molar refractivity
117.05
TPSA
105.2
LogP / Solubility
WLOGP
3.18
MLOGP
2.84
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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