
 MLS001199446

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    8.3001   -4.6536   -3.4199 C   0  0  0  0  0
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    5.3030   -3.3067   -0.2565 S   0  0  0  0  0
    6.0072   -3.2382    1.0104 O   0  0  0  0  0
    4.7225   -2.0854   -0.7970 O   0  0  0  0  0
    4.1007   -4.5472   -0.2080 C   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001199446

>  <PubChem CID>
20864499

>  <Formula>
C17H13FO5S

>  <Molecular Weight>
348.344000

>  <IUPAC Name>
3-(4-fluoro-3-methylphenyl)sulfonyl-7-hydroxy-8-methylchromen-2-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)S(=O)(=O)C2=CC3=C(C(=C(C=C3)O)C)OC2=O)F

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)S(=O)(=O)C2=CC3=C(C(=C(C=C3)O)C)OC2=O)F

>  <InChI Std. ID>
InChI=1S/C17H13FO5S/c1-9-7-12(4-5-13(9)18)24(21,22)15-8-11-3-6-14(19)10(2)16(11)23-17(15)20/h3-8,19H,1-2H3

>  <InChI Key>
HLGILKFCTLIAPA-UHFFFAOYSA-N

