CAS RN: 5896-54-8
Sodium 1-Pentadecanesulfonate
Product Availability
Available package options are listed below.
2 package records1 with current stock
- Product code: ICTP0889
5896-54-8 / sodium pentadecane-1-sulfonate
Basic Information
CAS
5896-54-8
Multi CAS
Yes
Molecular Formula
C15H31NAO3S
Molecular Weight
314.500000
Exact Mass
314.189160
InChI
InChI=1S/C15H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16,17)18;/h2-15H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKey
PLQISZLZPSPBDP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
80.26
TPSA
57.2
LogP / Solubility
WLOGP
1.63
MLOGP
1.45
XLogP3
1.63
Consensus LogP
1.57
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly 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)
-3.48
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
1.5
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