2- (Pentafluorothio) benzaldehyde

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CAS Number

1240257-79-7

MDL Number

MFCD16652431

Purity

=95%

Smiles

FS(F)(F)(F)(F)c1ccccc1C=O

Chemical Information

2-(Pentafluorothio)benzaldehyde

CAS Number	1240257-79-7
PubChem CID	66523474
IUPAC Name	2-(pentafluoro-lambda6-sulfanyl)benzaldehyde
Molecular Formula	C7H5F5OS
Molecular Weight	232.17
XLogP	4.7
Topological Polar Surface Area	18.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	244

SMILES

C1=CC=C(C(=C1)C=O)S(F)(F)(F)(F)F

InChI

InChI=1S/C7H5F5OS/c8-14(9,10,11,12)7-4-2-1-3-6(7)5-13/h1-5H

InChIKey

FRBBAVYYZKQQQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1240257-79-7

CID: 66523474

Formula: C7H5F5OS

MW: 232.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	232.17
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	231.99812676
Monoisotopic Mass	231.99812676
Topological Polar Surface Area	18.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	244
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

Catalog	Name
PC0796	3- (Pentafluorothio) benzaldehyde
PC0799-01	4- (Pentafluorothio) benzaldehyde
PC501297	2-Bromo-5- (pentafluorothio) benzaldehyde
PC5251-01	2-Hydroxy-5- (pentafluorothio) benzaldehyde
PC501314	2-Bromo-4- (pentafluorothio) benzaldehyde
PC5253-01	3-Bromo-2-hydroxy-5- (pentafluorothio) benzaldehyde
PC501443	2- (Pentafluorothio) benzonitrile
PC501433	2- (Pentafluorothio) benzyl alcohol
PC501471	2- (Pentafluorothio) benzyl bromide
PC501423	2- (Pentafluorothio) benzoic acid

Catalog	Name
BRA89284-01	4- (Pentafluorothio) benzaldehyde
FO88944-01	4- (Pentafluorothio) phenol
sc-506527	3- (Pentafluorothio) thiophenol
sc-356855A	4- (Pentafluorothio) benzoic acid
sc-261457	4- (Pentafluorothio) benzoyl chloride
sc-356635A	3- (Pentafluorothio) benzoic acid
WFB57334-01	(3- (pentafluorothio) phenyl) methanamine
sc-506634	2-Amino-5- (pentafluorothio) benzonitrile
sc-506450	1,4-Bis (pentafluorothio) perfluorobenzene
sc-258753	1-Iodo-3- (pentafluorothio) benzene