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CAS 1512718-16-9 1,4-Dioxane-2-methanol, 2-(4-methylbenzenesulfonate) molecular structure lightbox
CAS RN: 1512718-16-9

1,4-Dioxane-2-methanol, 2-(4-methylbenzenesulfonate)

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS1512718-16-9
  • Purity/Analytical Methods: >99.0%
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1512718-16-9 / 1,4-dioxan-2-ylmethyl 4-methylbenzenesulfonate

Standard CAS: 1512718-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1512718-16-9
Multi CAS
No
Molecular Formula
C12H16O5S
Molecular Weight
272.320000
Exact Mass
272.071845
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2COCCO2
InChI
InChI=1S/C12H16O5S/c1-10-2-4-12(5-3-10)18(13,14)17-9-11-8-15-6-7-16-11/h2-5,11H,6-9H2,1H3
InChIKey
JOMHMWCSNNGYNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
64.88
TPSA
61.83

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
1.1
Consensus LogP
1.07
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-3.59

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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