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139438-91-8 | 2-Oxepanone, 7-methyl-5-(phenylsulfonyl)-, cis- (9CI)
CAS No: 139438-91-8 Catalog No: AG001B1H MDL No:
Product Description
Catalog Number:
AG001B1H
Chemical Name:
2-Oxepanone, 7-methyl-5-(phenylsulfonyl)-, cis- (9CI)
CAS Number:
139438-91-8
Molecular Formula:
C13H16O4S
Molecular Weight:
268.3287
IUPAC Name:
(5R,7R)-5-(benzenesulfonyl)-7-methyloxepan-2-one
InChI:
InChI=1S/C13H16O4S/c1-10-9-12(7-8-13(14)17-10)18(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1
InChI Key:
CBQRSABHPGQRAH-ZYHUDNBSSA-N
SMILES:
C[C@H]1OC(=O)CC[C@H](C1)S(=O)(=O)c1ccccc1
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
268.077g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.327g/mol
Monoisotopic Mass:
268.077g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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