6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one

C13H16ClFO4S — CID 20802104

IUPAC6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16ClFO4S/c1-9(16)7-11(19-2)8-13(14)20(17,18)12-5-3-10(15)4-6-12/h3-6,11,13H,7-8H2,1-2H3
InChIKeyKYWMCGSCVWPHAN-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.55
Rot. Bonds7

About 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one

6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one (PubChem CID 20802104) has the molecular formula C13H16ClFO4S and a molecular weight of 322.79 g/mol. Its IUPAC name is 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
PubChem CID20802104
Molecular FormulaC13H16ClFO4S
Molecular Weight322.79 g/mol
Exact Mass322.04
IUPAC Name6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16ClFO4S/c1-9(16)7-11(19-2)8-13(14)20(17,18)12-5-3-10(15)4-6-12/h3-6,11,13H,7-8H2,1-2H3
InChIKeyKYWMCGSCVWPHAN-UHFFFAOYSA-N
XLogP2.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.55
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

Methyl 6-(benzenesulfonyl)-6-chlorohexanoate
CID 15647913
6,6-Dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802095
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
5-Chloro-5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22389752
5-Chloro-5-(4-fluorophenyl)sulfinyl-3-hydroxypentanoic acid
CID 22389771
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The IUPAC name of 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one (CID 20802104) is 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one.
What is the SMILES notation for 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The canonical SMILES for 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one is COC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The InChIKey is KYWMCGSCVWPHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO4S/c1-9(16)7-11(19-2)8-13(14)20(17,18)12-5-3-10(15)4-6-12/h3-6,11,13H,7-8H2,1-2H3.
What are the key properties of 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one has a molecular weight of 322.79 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one is sourced from PubChem (CID 20802104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).