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128497-04-1 | 4-Penten-2-one, 4-(bromomethyl)-5-(phenylsulfonyl)-, (Z)- (9CI)
CAS No: 128497-04-1 Catalog No: AG000Y5Q MDL No:
Product Description
Catalog Number:
AG000Y5Q
Chemical Name:
4-Penten-2-one, 4-(bromomethyl)-5-(phenylsulfonyl)-, (Z)- (9CI)
CAS Number:
128497-04-1
Molecular Formula:
C12H13BrO3S
Molecular Weight:
317.1988
IUPAC Name:
5-(benzenesulfonyl)-4-(bromomethyl)pent-4-en-2-one
InChI:
InChI=1S/C12H13BrO3S/c1-10(14)7-11(8-13)9-17(15,16)12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3
InChI Key:
FGSVWHNBIMUIQV-UHFFFAOYSA-N
SMILES:
BrC/C(=C\S(=O)(=O)c1ccccc1)/CC(=O)C
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.977g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.197g/mol
Monoisotopic Mass:
315.977g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2
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