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CAS 111243-34-6 sodium 4-ethoxybenzene-1-sulfinate molecular structure lightbox
CAS RN: 111243-34-6

sodium 4-ethoxybenzene-1-sulfinate

  • Product code: SSC-012076
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 111243-34-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

111243-34-6 / sodium 4-ethoxybenzenesulfinate

sodium 4-ethoxybenzene-1-sulfinate | sodium;4-ethoxybenzenesulfinate | MFCD24113276

Standard CAS: 111243-34-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111243-34-6
Multi CAS
No
Molecular Formula
C8H9NaO3S
Molecular Weight
208.210000
Exact Mass
208.017010
SMILES
CCOC1=CC=C(C=C1)S(=O)[O-].[Na+]
InChI
InChI=1S/C8H10O3S.Na/c1-2-11-7-3-5-8(6-4-7)12(9)10;/h3-6H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKey
XYGOMTHGRTVVRQ-UHFFFAOYSA-M
Synonyms
sodium 4-ethoxybenzene-1-sulfinate sodium;4-ethoxybenzenesulfinate MFCD24113276 C8H9NaO3S sodium4-ethoxybenzene-1-sulfinate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
44.8
TPSA
49.36

LogP / Solubility

WLOGP
-1.67
MLOGP
-1.47
XLogP3
-1.67
Consensus LogP
-1.6
Log S (ESOL)
-0.22
Class (ESOL)
Very soluble
Log S (Ali)
-0.06
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.01
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)
-5.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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