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CAS 13893-34-0 Sodium 1-Octadecanesulfonate molecular structure lightbox
CAS RN: 13893-34-0

Sodium 1-Octadecanesulfonate

  • Product code: SSC-049071
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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: 5g
  • 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 13893-34-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Hong Kong Inquiry

13893-34-0 / sodium octadecane-1-sulfonate

Standard CAS: 13893-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13893-34-0
Multi CAS
No
Molecular Formula
C18H37NaO3S
Molecular Weight
356.500000
Exact Mass
356.236110
SMILES
CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C18H38O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKey
KBAFDSIZQYCDPK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
17
H-bond acceptors
3
Molar refractivity
94.11
TPSA
57.2

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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