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CAS 126076-76-4 2-(BENZENESULFONYL)BENZALDEHYDE molecular structure lightbox
CAS RN: 126076-76-4

2-(BENZENESULFONYL)BENZALDEHYDE

  • Product code: SSC-031975
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 0.1g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 126076-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 5 In Stock Hong Kong Inquiry
1g ≥97% 5 In Stock Beijing Inquiry
5g ≥97% 5 In Stock Shanghai Inquiry
0.1g ≥97% 2 In Stock Hong Kong Inquiry

126076-76-4 / 2-(benzenesulfonyl)benzaldehyde

Standard CAS: 126076-76-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126076-76-4
Multi CAS
No
Molecular Formula
C13H10O3S
Molecular Weight
246.280000
Exact Mass
246.035065
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2C=O
InChI
InChI=1S/C13H10O3S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-10H
InChIKey
CWKMIEALBOKDCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
63.72
TPSA
51.21

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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