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CAS 135661-44-8 Sulfosuccinimidyl Oleate Sodium molecular structure lightbox
CAS RN: 135661-44-8

Sulfosuccinimidyl Oleate Sodium

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  • Product code: starshine_CAS135661-44-8
  • Purity/Analytical Methods: >99.0%
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135661-44-8 / Sulfosuccinimidyl Oleate Sodium

Standard CAS: 135661-44-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
135661-44-8
Multi CAS
No
Molecular Formula
C22H37NNaO7S
Molecular Weight
482.600000
Exact Mass
482.218843
SMILES
CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O.[Na]
InChI
InChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29)/b10-9+
InChIKey
LFZDKQJJMZRWMV-MDZDMXLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.77
Rotatable bonds
17
H-bond acceptors
6
H-bond donors
1
Molar refractivity
123.1
TPSA
118.05

LogP / Solubility

WLOGP
4.12
MLOGP
3.66
XLogP3
4.12
Consensus LogP
3.97
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501

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