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CAS 123855-55-0 p-Nitrophenyl 2-(Furfurylsulfinyl)acetate molecular structure lightbox
CAS RN: 123855-55-0

p-Nitrophenyl 2-(Furfurylsulfinyl)acetate

  • Product code: SSC-027510
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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: 5g
  • 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 123855-55-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

123855-55-0 / (4-nitrophenyl) 2-(furan-2-ylmethylsulfinyl)acetate

Standard CAS: 123855-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123855-55-0
Multi CAS
No
Molecular Formula
C13H11NO6S
Molecular Weight
309.300000
Exact Mass
309.030708
SMILES
C1=COC(=C1)CS(=O)CC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO6S/c15-13(9-21(18)8-12-2-1-7-19-12)20-11-5-3-10(4-6-11)14(16)17/h1-7H,8-9H2
InChIKey
AIVSDRDWRLUYDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
74.15
TPSA
99.65

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
1.5
Consensus LogP
1.78
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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