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CAS 2039-96-5 Sodium 3-(Trimethylsilyl)-1-propanesulfonate [1H NMR Standard for D2O Solvent] molecular structure lightbox
CAS RN: 2039-96-5

Sodium 3-(Trimethylsilyl)-1-propanesulfonate [1H NMR Standard for D2O Solvent]

  • Product code: SSC-095975
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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 2039-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2039-96-5 / sodium 3-trimethylsilylpropane-1-sulfonate

Standard CAS: 2039-96-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2039-96-5
Multi CAS
No
Molecular Formula
C6H15NaO3SSi
Molecular Weight
218.320000
Exact Mass
218.040886
SMILES
C[Si](C)(C)CCCS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKey
HWEXKRHYVOGVDA-UHFFFAOYSA-M

Physical Properties

Physical Description
Beige solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
47.33
TPSA
57.2

LogP / Solubility

WLOGP
-1.74
MLOGP
-1.53
XLogP3
-1.74
Consensus LogP
-1.67
Log S (ESOL)
0.16
Class (ESOL)
Highly soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.12
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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