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CAS 53333-76-9 2,2-DIMETHYLPROPANE-1-SULFONYL CHLORIDE molecular structure lightbox
CAS RN: 53333-76-9

2,2-DIMETHYLPROPANE-1-SULFONYL CHLORIDE

  • Product code: SSC-160626
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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: 0.25g
  • 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 53333-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

53333-76-9 / 2,2-dimethylpropane-1-sulfonyl chloride

Standard CAS: 53333-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53333-76-9
Multi CAS
No
Molecular Formula
C5H11CLO2S
Molecular Weight
170.660000
Exact Mass
170.016829
InChI
InChI=1S/C5H11ClO2S/c1-5(2,3)4-9(6,7)8/h4H2,1-3H3
InChIKey
RSLHISYPEJMMDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.09
TPSA
34.14

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
2.1
Consensus LogP
1.7
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.62

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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