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CAS 156867-56-0 4-((methylsulfonyl)methyl)benzaldehyde molecular structure lightbox
CAS RN: 156867-56-0

4-((methylsulfonyl)methyl)benzaldehyde

  • Product code: SSC-066160
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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 156867-56-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

156867-56-0 / 4-(methylsulfonylmethyl)benzaldehyde

Standard CAS: 156867-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156867-56-0
Multi CAS
No
Molecular Formula
C9H10O3S
Molecular Weight
198.240000
Exact Mass
198.035065
SMILES
CS(=O)(=O)CC1=CC=C(C=C1)C=O
InChI
InChI=1S/C9H10O3S/c1-13(11,12)7-9-4-2-8(6-10)3-5-9/h2-6H,7H2,1H3
InChIKey
RUZRGRDECVOHGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
50.38
TPSA
51.21

LogP / Solubility

WLOGP
1.04
MLOGP
0.92
XLogP3
0.6
Consensus LogP
0.85
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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