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4-bromo-2-methanesulfonylbenzonitrile

4-bromo-2-methanesulfonylbenzonitrile

CAS: 1208402-11-2

Formula: C8H6BrNO2S

SMILES: CS(=O)(=O)C1=C(C=CC(Br)=C1)C#N

IUPAC: 4-bromo-2-methanesulfonylbenzonitrile

InChI: InChI=1S/C8H6BrNO2S/c1-13(11,12)8-4-7(9)3-2-6(8)5-10/h2-4H,1H3

Composition: C (36.94%), H (2.33%), Br (30.72%), N (5.39%), O (12.30%), S (12.33%)

Molar Mass: 260.11

Atom Count: 19

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 258.930263
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey PUMSPSJVENMDOP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 53.41
Topological Polar Surface Area 57.93
Polarizability 21.08
Ring Count 1
Rotatable Bond Count 1

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95% <2 Days 1208402-11-2 $51.35-$653.32$51.35$63.37$86.31$163.88$653.32
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