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Benzenesulfonylfluoride, 3-acetyl- 709-60-4 98%
【Name】
Benzenesulfonylfluoride, 3-acetyl-
【Iupac name】
3-acetylbenzenesulfonyl fluoride
【CAS Registry number】
709-60-4
【Synonyms】
Benzenesulfonylfluoride, m-acetyl- (7CI,8CI)
3-Acetylbenzenesulfonyl fluoride
NSC 87557
m-(Fluorosulfonyl)acetophenone
【EINECS(EC#)】
211-912-5
【Molecular Formula】
C8H7 F O3 S (Products with the same molecular formula)
【Molecular Weight】
202.2027832
【Inchi】
InChI=1/C8H7FO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3
【Canonical SMILES】
CC(=O)C1=CC(=CC=C1)S(=O)(=O)F
【MOL File】
709-60-4.mol
Chemical and Physical Properties
【Density】
1.333g/cm3
【Melting Point】
90-92℃
【Boiling Point】
304.6°C at 760 mmHg
【Refractive Index】
1.505
【Flash Point】
138°C
【Computed Properties】
Molecular Weight:202.202783 [g/mol]
Molecular Formula:C8H7FO3S
XLogP3:1.5
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:202.009993
MonoIsotopic Mass:202.009993
Topological Polar Surface Area:59.6
Heavy Atom Count:13
Formal Charge:0
Complexity:291
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
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:8
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