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80945-36-4 | 5-Hexen-2-one, 1-(methylsulfonyl)-
CAS No: 80945-36-4 Catalog No: AG005HV5 MDL No:
Product Description
Catalog Number:
AG005HV5
Chemical Name:
5-Hexen-2-one, 1-(methylsulfonyl)-
CAS Number:
80945-36-4
Molecular Formula:
C7H12O3S
Molecular Weight:
176.2334
IUPAC Name:
1-methylsulfonylhex-5-en-2-one
InChI:
InChI=1S/C7H12O3S/c1-3-4-5-7(8)6-11(2,9)10/h3H,1,4-6H2,2H3
InChI Key:
PUSWGLIDBYAJNO-UHFFFAOYSA-N
SMILES:
C=CCCC(=O)CS(=O)(=O)C
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.051g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.23g/mol
Monoisotopic Mass:
176.051g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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