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

C12H14Cl2O4S — CID 20802091

IUPAC5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)C(Cl)(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14Cl2O4S/c1-9(15)8-11(18-2)12(13,14)19(16,17)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyZZYZZZHLLBSVOG-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.59
Rot. Bonds6

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

5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one (PubChem CID 20802091) has the molecular formula C12H14Cl2O4S and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one
PubChem CID20802091
Molecular FormulaC12H14Cl2O4S
Molecular Weight325.21 g/mol
Exact Mass324.00
IUPAC Name5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)C(Cl)(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14Cl2O4S/c1-9(15)8-11(18-2)12(13,14)19(16,17)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyZZYZZZHLLBSVOG-UHFFFAOYSA-N
XLogP2.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.59
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

3-Chloro-4-hydroxy-2-phenylsulfonylcyclopent-2-en-1-one
CID 12085019
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)sulfonyl-4-methoxyhexan-2-one
CID 20802104
3-(Benzenesulfonyl)-4-methoxybutan-2-one
CID 5323939
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
1-(Benzenesulfonyl)ethyl 4-chloro-3-oxobutanoate
CID 20185550
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
5-(Benzenesulfonyl)-5-chloro-4-methoxypentan-2-one
CID 20802092
6,6-Dichloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
CID 20802094

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one (CID 20802091) is 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one is COC(CC(C)=O)C(Cl)(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one?
The InChIKey is ZZYZZZHLLBSVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O4S/c1-9(15)8-11(18-2)12(13,14)19(16,17)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one?
5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-5,5-dichloro-4-methoxypentan-2-one is sourced from PubChem (CID 20802091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).