6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one

C14H18Cl2O4S — CID 20802094

IUPAC6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18Cl2O4S/c1-10-4-6-13(7-5-10)21(18,19)14(15,16)9-12(20-3)8-11(2)17/h4-7,12H,8-9H2,1-3H3
InChIKeyMJUFQFPLFNPGPY-UHFFFAOYSA-N
MW353.27 g/mol
LogP3.28
Rot. Bonds7

About 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one

6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one (PubChem CID 20802094) has the molecular formula C14H18Cl2O4S and a molecular weight of 353.27 g/mol. Its IUPAC name is 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one.

Molecular Properties

Compound Name6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
PubChem CID20802094
Molecular FormulaC14H18Cl2O4S
Molecular Weight353.27 g/mol
Exact Mass352.03
IUPAC Name6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18Cl2O4S/c1-10-4-6-13(7-5-10)21(18,19)14(15,16)9-12(20-3)8-11(2)17/h4-7,12H,8-9H2,1-3H3
InChIKeyMJUFQFPLFNPGPY-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.28
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)sulfonyl-4-methoxyhexan-2-one
CID 20802096
S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate
CID 91336263
(7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one
CID 134872298
4-Methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
CID 20802087
4-Methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
CID 20802088
5-(Benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one
CID 20802091
6,6-Dichloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
CID 20802093
6-(Benzenesulfinyl)-6,6-dichloro-4-methoxyhexan-2-one
CID 20802097
6-(Benzenesulfonyl)-6,6-dichloro-4-methoxyhexan-2-one
CID 20802099
6-(Benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one
CID 20802100
6-Chloro-4-methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
CID 20802101
6-Chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
CID 20802102

Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The IUPAC name of 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one (CID 20802094) is 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one.
What is the SMILES notation for 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The canonical SMILES for 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one is COC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The InChIKey is MJUFQFPLFNPGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O4S/c1-10-4-6-13(7-5-10)21(18,19)14(15,16)9-12(20-3)8-11(2)17/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one has a molecular weight of 353.27 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one is sourced from PubChem (CID 20802094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).