2-Tosylbenzaldehyde

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CAS Number

171503-27-8

MDL Number

MFCD03998747

Purity

=95%

Smiles

Cc1ccc(cc1)S(=O)(=O)c2ccccc2C=O

Chemical Information

2-Tosylbenzaldehyde

CAS Number	171503-27-8
PubChem CID	894361
IUPAC Name	2-(4-methylphenyl)sulfonylbenzaldehyde
Molecular Formula	C14H12O3S
Molecular Weight	260.31
XLogP	2.5
Topological Polar Surface Area	59.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	374

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2C=O

InChI

InChI=1S/C14H12O3S/c1-11-6-8-13(9-7-11)18(16,17)14-5-3-2-4-12(14)10-15/h2-10H,1H3

InChIKey

ORSXVDXFBGUMIE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 171503-27-8

CID: 894361

Formula: C14H12O3S

MW: 260.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	260.31
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	260.05071541
Monoisotopic Mass	260.05071541
Topological Polar Surface Area	59.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	374
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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