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138770-95-3 | 2-Pentenoic acid, 5-phenyl-2-(phenylsulfinyl)-, methyl ester, (E)- (9CI)
CAS No: 138770-95-3 Catalog No: AG0019IV MDL No:
Product Description
Catalog Number:
AG0019IV
Chemical Name:
2-Pentenoic acid, 5-phenyl-2-(phenylsulfinyl)-, methyl ester, (E)- (9CI)
CAS Number:
138770-95-3
Molecular Formula:
C18H18O3S
Molecular Weight:
314.3987
IUPAC Name:
methyl 2-(benzenesulfinyl)-5-phenylpent-2-enoate
InChI:
InChI=1S/C18H18O3S/c1-21-18(19)17(22(20)16-12-6-3-7-13-16)14-8-11-15-9-4-2-5-10-15/h2-7,9-10,12-14H,8,11H2,1H3
InChI Key:
JOVOLQBHASRHNZ-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C\CCc1ccccc1)/S(=O)c1ccccc1
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.098g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.399g/mol
Monoisotopic Mass:
314.098g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
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