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: 5g, 10g, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 2
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
6553-96-4 / 2,4,6-tri(propan-2-yl)benzenesulfonyl chloride
Basic Information
CAS
6553-96-4
Multi CAS
Yes
Molecular Formula
C15H23CLO2S
Molecular Weight
302.900000
Exact Mass
302.110729
InChI
InChI=1S/C15H23ClO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3
InChIKey
JAPYIBBSTJFDAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
81.75
TPSA
34.14
LogP / Solubility
WLOGP
4.98
MLOGP
4.4
XLogP3
5.3
Consensus LogP
4.89
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
