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114911-83-0 | Benzoic acid, 2-chloro-4-(methylsulfonyl)-, 3-oxo-1-cyclohexen-1-yl ester
CAS No: 114911-83-0 Catalog No: AG000FG5 MDL No:
Product Description
Catalog Number:
AG000FG5
Chemical Name:
Benzoic acid, 2-chloro-4-(methylsulfonyl)-, 3-oxo-1-cyclohexen-1-yl ester
CAS Number:
114911-83-0
Molecular Formula:
C14H13ClO5S
Molecular Weight:
328.7680
IUPAC Name:
6-chloro-1-(cyclohexen-1-yl)-4-methylsulfonyl-5-oxocyclohex-2-ene-1-carboxylic acid
InChI:
InChI=1S/C14H17ClO5S/c1-21(19,20)10-7-8-14(13(17)18,12(15)11(10)16)9-5-3-2-4-6-9/h5,7-8,10,12H,2-4,6H2,1H3,(H,17,18)
InChI Key:
MUESDKVODZMBMX-UHFFFAOYSA-N
SMILES:
O=C1CCCC(=C1)OC(=O)c1ccc(cc1Cl)S(=O)(=O)C
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.049g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
332.795g/mol
Monoisotopic Mass:
332.049g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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