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CAS 1223-31-0 Bis(4-nitrophenyl) Sulfide molecular structure lightbox
CAS RN: 1223-31-0

Bis(4-nitrophenyl) Sulfide

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251107 100g In stock Inquiry
Batchno.20250201 1g In stock Inquiry
Batchno.20250620 25g In stock Inquiry
Batchno.20250403 5g In stock Inquiry
  • Product code: SSC-025264
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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 1223-31-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1223-31-0 / 1-nitro-4-(4-nitrophenyl)sulfanylbenzene

Standard CAS: 1223-31-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1223-31-0
Multi CAS
No
Molecular Formula
C12H8N2O4S
Molecular Weight
276.270000
Exact Mass
276.020478
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKey
ZZTJMQPRKBNGNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
70.32
TPSA
86.28

LogP / Solubility

WLOGP
3.65
MLOGP
3.22
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-1.81

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
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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