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114911-84-1 | 2-Cyclohexen-1-one, 3-chloro-2-[2-chloro-4-(methylsulfonyl)benzoyl]-
CAS No: 114911-84-1 Catalog No: AG000FG4 MDL No:
Product Description
Catalog Number:
AG000FG4
Chemical Name:
2-Cyclohexen-1-one, 3-chloro-2-[2-chloro-4-(methylsulfonyl)benzoyl]-
CAS Number:
114911-84-1
Molecular Formula:
C14H12Cl2O4S
Molecular Weight:
347.2137
IUPAC Name:
3-chloro-2-(2-chloro-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
InChI:
InChI=1S/C14H12Cl2O4S/c1-21(19,20)8-5-6-9(11(16)7-8)14(18)13-10(15)3-2-4-12(13)17/h5-7H,2-4H2,1H3
InChI Key:
ULCSOCRYEGYOKN-UHFFFAOYSA-N
SMILES:
ClC1=C(C(=O)CCC1)C(=O)c1ccc(cc1Cl)S(=O)(=O)C
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.983g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.206g/mol
Monoisotopic Mass:
345.983g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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