Benzenesulphonylacetonitrile

CAT: 0926-FB168840-01Size: 25 gDry Ice: NoHazardous: No

1 / 1

CAT#:0926-FB168840-01Size:25 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

7605-28-9

MDL Number

MFCD00007550

Smiles

C1=CC=C (C=C1) S (=O) (=O) CC#N

Molecular Formula

C8H7NO2S

Molecular Weight

181.21 g/mol

Controlled

Chemical Information

Phenylsulphonylacetonitrile

CAS Number	7605-28-9
PubChem CID	82077
IUPAC Name	2-(benzenesulfonyl)acetonitrile
Molecular Formula	C8H7NO2S
Molecular Weight	181.21
XLogP	0.9
Topological Polar Surface Area	66.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	274

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC#N

InChI

InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2

InChIKey

ZFCFFNGBCVAUDE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7605-28-9

CID: 82077

Formula: C8H7NO2S

MW: 181.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.21
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	181.01974964
Monoisotopic Mass	181.01974964
Topological Polar Surface Area	66.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	274
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
PC5342	4- (Trifluoromethoxy) benzenesulphonylacetonitrile