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80945-33-1 | 6-Hepten-3-one, 2-(phenylsulfonyl)-
CAS No: 80945-33-1 Catalog No: AG0050J9 MDL No:
Product Description
Catalog Number:
AG0050J9
Chemical Name:
6-Hepten-3-one, 2-(phenylsulfonyl)-
CAS Number:
80945-33-1
Molecular Formula:
C13H16O3S
Molecular Weight:
252.3293
IUPAC Name:
2-(benzenesulfonyl)hept-6-en-3-one
InChI:
InChI=1S/C13H16O3S/c1-3-4-10-13(14)11(2)17(15,16)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3
InChI Key:
ADTAHPHAEWPMIE-UHFFFAOYSA-N
SMILES:
C=CCCC(=O)C(S(=O)(=O)c1ccccc1)C
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.082g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.328g/mol
Monoisotopic Mass:
252.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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