CAS 5398-77-6 | 4-Methylsulphonyl benzaldehyde | CAS Number 5398-77-6

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5398-77-6 | 4-Methylsulphonyl benzaldehyde

CAS No: 5398-77-6 Catalog No: AG003445 MDL No:MFCD00216485

Product Description

Catalog Number:

AG003445

Chemical Name:

4-Methylsulphonyl benzaldehyde

CAS Number:

5398-77-6

Molecular Formula:

C8H8O3S

Molecular Weight:

184.2123

MDL Number:

MFCD00216485

IUPAC Name:

4-methylsulfonylbenzaldehyde

InChI:

InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3

InChI Key:

PSVPUHBSBYJSMQ-UHFFFAOYSA-N

SMILES:

O=Cc1ccc(cc1)S(=O)(=O)C

NSC Number:

3011

Properties

Complexity:

242

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

184.019g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

184.209g/mol

Monoisotopic Mass:

184.019g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

59.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.1

Literature

Title	Journal
rac-Ethyl 2-amino-3-hy-droxy-3-[4-(methyl-sulfon-yl)phen-yl]propano-ate.	Acta crystallographica. Section E, Structure reports online 20110201
4-(Methyl-sulfon-yl)benzaldehyde.	Acta crystallographica. Section E, Structure reports online 20091201
Novel drug designing approach for dual inhibitors as anti-inflammatory agents: implication of pyridine template.	Biochemical and biophysical research communications 20030131