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

C13H15Cl2FO4S — CID 20802096

IUPAC6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15Cl2FO4S/c1-9(17)7-11(20-2)8-13(14,15)21(18,19)12-5-3-10(16)4-6-12/h3-6,11H,7-8H2,1-2H3
InChIKeyNDBVNWMNYNTFKS-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.12
Rot. Bonds7

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

6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one (PubChem CID 20802096) has the molecular formula C13H15Cl2FO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is 6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
PubChem CID20802096
Molecular FormulaC13H15Cl2FO4S
Molecular Weight357.23 g/mol
Exact Mass356.01
IUPAC Name6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15Cl2FO4S/c1-9(17)7-11(20-2)8-13(14,15)21(18,19)12-5-3-10(16)4-6-12/h3-6,11H,7-8H2,1-2H3
InChIKeyNDBVNWMNYNTFKS-UHFFFAOYSA-N
XLogP3.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6-Dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802095
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)sulfinyl-4-methoxyhexan-2-one
CID 23531605
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 23531608
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
6-(Benzenesulfonyl)-4-methoxyhexan-2-one
CID 20600543
5-(Benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one
CID 20802089
5-(Benzenesulfinyl)-5-chloro-4-methoxypentan-2-one
CID 20802090

Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The IUPAC name of 6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one (CID 20802096) is 6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one.
What is the SMILES notation for 6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The canonical SMILES for 6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one is COC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The InChIKey is NDBVNWMNYNTFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FO4S/c1-9(17)7-11(20-2)8-13(14,15)21(18,19)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)sulfonyl-4-methoxyhexan-2-one?
6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one has a molecular weight of 357.23 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one is sourced from PubChem (CID 20802096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).