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CAS 540-92-1 ACETONE SODIUM BISULFITE molecular structure lightbox
CAS RN: 540-92-1

ACETONE SODIUM BISULFITE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 100g Out of stock 20 business days Inquiry
  • Product code: starshine_CAS540-92-1
  • Purity/Analytical Methods: >99.0%
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540-92-1 / sodium 2-hydroxypropane-2-sulfonate

Standard CAS: 540-92-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
540-92-1
Multi CAS
Yes
Molecular Formula
C3H7NAO4S
Molecular Weight
162.140000
Exact Mass
161.996274
InChI
InChI=1S/C3H8O4S.Na/c1-3(2,4)8(5,6)7;/h4H,1-2H3,(H,5,6,7);/q;+1/p-1
InChIKey
YNJORDSKPXMABC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
25.99
TPSA
77.43

LogP / Solubility

WLOGP
-3.74
MLOGP
-3.29
XLogP3
-3.74
Consensus LogP
-3.59
Log S (ESOL)
1.57
Class (ESOL)
Highly soluble
Log S (Ali)
1.81
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.27
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-6.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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