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CAS 30388-70-6 Benzene,1,1-sulfinylbis[2-nitro- (9CI) molecular structure lightbox
CAS RN: 30388-70-6

Benzene,1,1-sulfinylbis[2-nitro- (9CI)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250525 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS30388-70-6
  • Purity/Analytical Methods: >99.0%
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30388-70-6 / 1-nitro-2-(2-nitrophenyl)sulfinylbenzene

Standard CAS: 30388-70-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30388-70-6
Multi CAS
Yes
Molecular Formula
C12H8N2O5S
Molecular Weight
292.270000
Exact Mass
292.015393
InChI
InChI=1S/C12H8N2O5S/c15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h1-8H
InChIKey
WCZWCGYJADVMJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
70.87
TPSA
103.35

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
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)
-2.61

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
1.5

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