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CAS 112714-99-5 SODIUM NEW HOUTTUYFONATE molecular structure lightbox
CAS RN: 112714-99-5

SODIUM NEW HOUTTUYFONATE

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  • Product code: starshine_CAS112714-99-5
  • Purity/Analytical Methods: >99.0%
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112714-99-5 / sodium 1-hydroxy-3-oxotetradecane-1-sulfonate

sodium new houttuyfonate | XFE9Y6YM5S | sodium lauroyl-alpha-hydroxyethyl sulfonate

Standard CAS: 112714-99-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112714-99-5
Multi CAS
Yes
Molecular Formula
C14H27NaO5S
Molecular Weight
330.420000
Exact Mass
330.147689
SMILES
CCCCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)20(17,18)19;/h14,16H,2-12H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKey
WEFFNAOSGJCISM-UHFFFAOYSA-M
Synonyms
sodium new houttuyfonate XFE9Y6YM5S sodium lauroyl-alpha-hydroxyethyl sulfonate RefChem:931920 UNII-XFE9Y6YM5S

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.93
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.17
TPSA
94.5

LogP / Solubility

WLOGP
-0.27
MLOGP
-0.22
XLogP3
-0.27
Consensus LogP
-0.25
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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