[email protected]
CAS 61827-67-6 Sodium 4-Acetylbenzenesulfonate molecular structure lightbox
CAS RN: 61827-67-6

Sodium 4-Acetylbenzenesulfonate

  • Product code: SSC-170790
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 61827-67-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

61827-67-6 / sodium 4-acetylbenzenesulfonate

Standard CAS: 61827-67-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
61827-67-6
Multi CAS
Yes
Molecular Formula
C8H7NAO4S
Molecular Weight
222.200000
Exact Mass
221.996274
InChI
InChI=1S/C8H8O4S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
InChIKey
PUWCULQGLSPCMQ-UHFFFAOYSA-M

Physical Properties

Physical Description
White powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.41
TPSA
74.27

LogP / Solubility

WLOGP
-2.2
MLOGP
-1.94
XLogP3
-2.2
Consensus LogP
-2.11
Log S (ESOL)
-0.02
Class (ESOL)
Very soluble
Log S (Ali)
0.21
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.48
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)
-5.64

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

Customers Also Viewed

Get In Touch

Contact Us