6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one

C13H15Cl2FO3S — CID 20802095

IUPAC6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)(Cl)S(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15Cl2FO3S/c1-9(17)7-11(19-2)8-13(14,15)20(18)12-5-3-10(16)4-6-12/h3-6,11H,7-8H2,1-2H3
InChIKeyJTBJKLMAQYDPEI-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.45
Rot. Bonds7

About 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one

6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one (PubChem CID 20802095) has the molecular formula C13H15Cl2FO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
PubChem CID20802095
Molecular FormulaC13H15Cl2FO3S
Molecular Weight341.23 g/mol
Exact Mass340.01
IUPAC Name6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)(Cl)S(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15Cl2FO3S/c1-9(17)7-11(19-2)8-13(14,15)20(18)12-5-3-10(16)4-6-12/h3-6,11H,7-8H2,1-2H3
InChIKeyJTBJKLMAQYDPEI-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6,6-Dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802096
6-Chloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802103
6-Chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802104
5,5-Dichloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid
CID 22389756
5,5-Dichloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22389767
6-(3-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531604
6-(3-Fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 23531605
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531607
6-(4-Fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 23531608
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
5-(4-Fluorophenyl)sulfanyl-4-methoxypentan-2-one
CID 23572361

Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one?
The IUPAC name of 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one (CID 20802095) is 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one.
What is the SMILES notation for 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one?
The canonical SMILES for 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one is COC(CC(C)=O)CC(Cl)(Cl)S(=O)c1ccc(F)cc1.
What is the InChIKey of 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one?
The InChIKey is JTBJKLMAQYDPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FO3S/c1-9(17)7-11(19-2)8-13(14,15)20(18)12-5-3-10(16)4-6-12/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one?
6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one has a molecular weight of 341.23 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one is sourced from PubChem (CID 20802095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).