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CAS 263400-88-0 toluene-4-sulfonic acid 3-Methanesulfonyl-propyl ester molecular structure lightbox
CAS RN: 263400-88-0

toluene-4-sulfonic acid 3-Methanesulfonyl-propyl ester

  • Product code: SSC-123763
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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: 5g, 10g
  • 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 263400-88-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry
10g ＞97% 0 Out of Stock Shenzhen Inquiry

263400-88-0 / 3-methylsulfonylpropyl 4-methylbenzenesulfonate

Standard CAS: 263400-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263400-88-0
Multi CAS
No
Molecular Formula
C11H16O5S2
Molecular Weight
292.400000
Exact Mass
292.043916
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCS(=O)(=O)C
InChI
InChI=1S/C11H16O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4-7H,3,8-9H2,1-2H3
InChIKey
AXUFUWARAAYMCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
68.64
TPSA
77.51

LogP / Solubility

WLOGP
1.14
MLOGP
1.01
XLogP3
1.2
Consensus LogP
1.12
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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