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CAS 917882-64-5 (S)-(1,4-dioxan-2-yl)Methyl 4-Methylbenzenesulfonate molecular structure lightbox
CAS RN: 917882-64-5

(S)-(1,4-dioxan-2-yl)Methyl 4-Methylbenzenesulfonate

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 100mg Out of stock Inquiry
Batchno.20250823 50mg Out of stock Inquiry
Batchno.20250203 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS917882-64-5
  • Purity/Analytical Methods: >99.0%
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917882-64-5 / 1,4-dioxan-2-ylmethyl 4-methylbenzenesulfonate

Standard CAS: 917882-64-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
917882-64-5
Multi CAS
Yes
Molecular Formula
C12H16O5S
Molecular Weight
272.320000
Exact Mass
272.071845
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/t11-/m0/s1
InChIKey
JOMHMWCSNNGYNP-NSHDSACASA-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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