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CAS 24330-53-8 2-Methylpropane-1,3-diyl bis(4-methylbenzenesulfonate) molecular structure lightbox
CAS RN: 24330-53-8

2-Methylpropane-1,3-diyl bis(4-methylbenzenesulfonate)

  • Product code: SSC-118552
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 24330-53-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

24330-53-8 / [2-methyl-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate

Standard CAS: 24330-53-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24330-53-8
Multi CAS
No
Molecular Formula
C18H22O6S2
Molecular Weight
398.500000
Exact Mass
398.085781
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C)COS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C18H22O6S2/c1-14-4-8-17(9-5-14)25(19,20)23-12-16(3)13-24-26(21,22)18-10-6-15(2)7-11-18/h4-11,16H,12-13H2,1-3H3
InChIKey
VWKZGNXKWAWZGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
97.8
TPSA
86.74

LogP / Solubility

WLOGP
3.05
MLOGP
2.71
XLogP3
3.7
Consensus LogP
3.15
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

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)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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