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CAS 1847-55-8 sodium (Z)-octadec-9-enyl sulphate molecular structure lightbox
CAS RN: 1847-55-8

sodium (Z)-octadec-9-enyl sulphate

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  • Product code: starshine_CAS1847-55-8
  • Purity/Analytical Methods: >99.0%
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1847-55-8 / sodium [(Z)-octadec-9-enyl] sulfate

Standard CAS: 1847-55-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1847-55-8
Multi CAS
No
Molecular Formula
C18H35NaO4S
Molecular Weight
370.500000
Exact Mass
370.215375
SMILES
CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C18H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1/b10-9-;
InChIKey
MWZFQMUXPSUDJQ-KVVVOXFISA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.89
Rotatable bonds
17
H-bond acceptors
4
Molar refractivity
95.1
TPSA
66.43

LogP / Solubility

WLOGP
2.5
MLOGP
2.22
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-3.2

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364

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