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CAS 1886-75-5 Ditert-butyl sulfone molecular structure lightbox
CAS RN: 1886-75-5

Ditert-butyl sulfone

  • Product code: SSC-087778
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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: ≥95%
  • 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 1886-75-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1886-75-5 / 2-tert-butylsulfonyl-2-methylpropane

Standard CAS: 1886-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1886-75-5
Multi CAS
No
Molecular Formula
C8H18O2S
Molecular Weight
178.290000
Exact Mass
178.102751
SMILES
CC(C)(C)S(=O)(=O)C(C)(C)C
InChI
InChI=1S/C8H18O2S/c1-7(2,3)11(9,10)8(4,5)6/h1-6H3
InChIKey
SPJQDMKTFSPPLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.43
TPSA
34.14

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.6
Consensus LogP
1.79
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.39

Drug-likeness / Medicinal Chemistry

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

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