5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one

C12H14Cl2O3S — CID 20802089

IUPAC5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)C(Cl)(Cl)S(=O)c1ccccc1
InChIInChI=1S/C12H14Cl2O3S/c1-9(15)8-11(17-2)12(13,14)18(16)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyQWDSIQSAFLGQSY-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.92
Rot. Bonds6

About 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one

5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one (PubChem CID 20802089) has the molecular formula C12H14Cl2O3S and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one.

Molecular Properties

Compound Name5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one
PubChem CID20802089
Molecular FormulaC12H14Cl2O3S
Molecular Weight309.21 g/mol
Exact Mass308.00
IUPAC Name5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)C(Cl)(Cl)S(=O)c1ccccc1
InChIInChI=1S/C12H14Cl2O3S/c1-9(15)8-11(17-2)12(13,14)18(16)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyQWDSIQSAFLGQSY-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.92
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)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-(Benzenesulfinyl)-5-chloro-4-methoxypentan-2-one
CID 20802090
5-(Benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one
CID 20802091
5-(Benzenesulfonyl)-5-chloro-4-methoxypentan-2-one
CID 20802092
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-(Benzenesulfinyl)-6-chloro-4-methoxyhexan-2-one
CID 20802098
6-(Benzenesulfonyl)-6,6-dichloro-4-methoxyhexan-2-one
CID 20802099
6-(Benzenesulfonyl)-6-chloro-4-methoxyhexan-2-one
CID 20802100
4-(Benzenesulfonyl)-4,4-dichloro-3-hydroxybutanoic acid
CID 22389749

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one?
The IUPAC name of 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one (CID 20802089) is 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one.
What is the SMILES notation for 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one?
The canonical SMILES for 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one is COC(CC(C)=O)C(Cl)(Cl)S(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one?
The InChIKey is QWDSIQSAFLGQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3S/c1-9(15)8-11(17-2)12(13,14)18(16)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3.
What are the key properties of 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one?
5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one has a molecular weight of 309.21 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-5,5-dichloro-4-methoxypentan-2-one is sourced from PubChem (CID 20802089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).