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116471-43-3 | 3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)sulfonyl]-
CAS No: 116471-43-3 Catalog No: AG000CKK MDL No:
Product Description
Catalog Number:
AG000CKK
Chemical Name:
3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)sulfonyl]-
CAS Number:
116471-43-3
Molecular Formula:
C18H16O5S
Molecular Weight:
344.3816
IUPAC Name:
4-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one
InChI:
InChI=1S/C18H16O5S/c1-12-3-6-15(7-4-12)24(20,21)18(13(2)19)10-14-5-8-16-17(9-14)23-11-22-16/h3-10H,11H2,1-2H3
InChI Key:
STDFAMXMRRPLCC-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)C(=Cc1ccc2c(c1)OCO2)C(=O)C
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.072g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.381g/mol
Monoisotopic Mass:
344.072g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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