6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one

C14H19ClO4S — CID 20802102

IUPAC6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19ClO4S/c1-10-4-6-13(7-5-10)20(17,18)14(15)9-12(19-3)8-11(2)16/h4-7,12,14H,8-9H2,1-3H3
InChIKeyBFWZBFMBZCVHKR-UHFFFAOYSA-N
MW318.82 g/mol
LogP2.72
Rot. Bonds7

About 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one

6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one (PubChem CID 20802102) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one.

Molecular Properties

Compound Name6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
PubChem CID20802102
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Name6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19ClO4S/c1-10-4-6-13(7-5-10)20(17,18)14(15)9-12(19-3)8-11(2)16/h4-7,12,14H,8-9H2,1-3H3
InChIKeyBFWZBFMBZCVHKR-UHFFFAOYSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 52.72
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

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
1-(4-Methylphenyl)sulfonylhexan-2-one
CID 85649546
(1-Chloro-2-p-tolylsulfonylethyl)oxirane
CID 129743912
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
6-Chloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802103
6-Chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802104
Tosyl phenylethyl chloro-methyl ketone
CID 54074654
2-Chloro-5-(p-tolylsulfonylmethyl)tetrahydrofuran
CID 129797652
Ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate
CID 170850342
3-Chloro-1-((4-methylphenyl)sulfonyl)acetone
CID 4051381
1-Chloro-1-(4-methylbenzene-1-sulfonyl)propan-2-one
CID 13448689
Ethyl 2-(4-methylphenyl)sulfonyl-3-oxobutanoate
CID 15887834

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The IUPAC name of 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one (CID 20802102) is 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one.
What is the SMILES notation for 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The canonical SMILES for 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one is COC(CC(C)=O)CC(Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
The InChIKey is BFWZBFMBZCVHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-10-4-6-13(7-5-10)20(17,18)14(15)9-12(19-3)8-11(2)16/h4-7,12,14H,8-9H2,1-3H3.
What are the key properties of 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one?
6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one has a molecular weight of 318.82 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methoxy-6-(4-methylphenyl)sulfonylhexan-2-one is sourced from PubChem (CID 20802102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).