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CAS 7305-59-1 2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATE molecular structure lightbox
CAS RN: 7305-59-1

2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250320 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS7305-59-1
  • Purity/Analytical Methods: >99.0%
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7305-59-1 / (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

Standard CAS: 7305-59-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7305-59-1
Multi CAS
Yes
Molecular Formula
C13H18O5S
Molecular Weight
286.350000
Exact Mass
286.087495
InChI
InChI=1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3
InChIKey
SRKDUHUULIWXFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
69.22
TPSA
61.83

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
1.8
Consensus LogP
1.76
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-3.15

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
2

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