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100747-46-4 | 4,5-Hexadienoic acid, 2-(phenylsulfonyl)-, methyl ester
CAS No: 100747-46-4 Catalog No: AG0002RU MDL No:
Product Description
Catalog Number:
AG0002RU
Chemical Name:
4,5-Hexadienoic acid, 2-(phenylsulfonyl)-, methyl ester
CAS Number:
100747-46-4
Molecular Formula:
C13H14O4S
Molecular Weight:
266.3129
IUPAC Name:
methyl 2-(benzenesulfonyl)hexa-4,5-dienoate
InChI:
InChI=1S/C13H14O4S/c1-3-4-10-12(13(14)17-2)18(15,16)11-8-6-5-7-9-11/h4-9,12H,1,10H2,2H3
InChI Key:
OAPPOKPWWKJXMX-UHFFFAOYSA-N
SMILES:
COC(=O)C(S(=O)(=O)c1ccccc1)CC=C=C
Properties
Complexity:
420
Compound Is Canonicalized:
No
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
266.061g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
266.311g/mol
Monoisotopic Mass:
266.061g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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