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119269-86-2 | Sulfonium, [2-(2-benzofuranyl)-2-oxoethyl]dimethyl-, bromide (1:1)
CAS No: 119269-86-2 Catalog No: AG000II7 MDL No:
Product Description
Catalog Number:
AG000II7
Chemical Name:
Sulfonium, [2-(2-benzofuranyl)-2-oxoethyl]dimethyl-, bromide (1:1)
CAS Number:
119269-86-2
Molecular Formula:
C12H13BrO2S
Molecular Weight:
301.1994
IUPAC Name:
[2-(1-benzofuran-2-yl)-2-oxoethyl]-dimethylsulfanium;bromide
InChI:
InChI=1S/C12H13O2S.BrH/c1-15(2)8-10(13)12-7-9-5-3-4-6-11(9)14-12;/h3-7H,8H2,1-2H3;1H/q+1;/p-1
InChI Key:
INOCWFGWFHUAGN-UHFFFAOYSA-M
SMILES:
C[S+](CC(=O)c1cc2c(o1)cccc2)C.[Br-]
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.982g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.198g/mol
Monoisotopic Mass:
299.982g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
31.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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