2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one

C14H20O4S — CID 24976679

IUPAC2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one
SMILESCOCC(C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-14(2,3)13(15)12(10-18-4)19(16,17)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3
InChIKeyASHXSEZIELIYEX-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.09
Rot. Bonds5

About 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one

2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one (PubChem CID 24976679) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one
PubChem CID24976679
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one
SMILESCOCC(C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-14(2,3)13(15)12(10-18-4)19(16,17)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3
InChIKeyASHXSEZIELIYEX-UHFFFAOYSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Phenylsulfonyl)pinacolone
CID 4592745
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
CID 10913476
(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one
CID 134906542
Ethyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13816221
1-(Benzenesulfonyl)-3-methylbutan-2-one
CID 13979945
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
1-(3-Fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 58129039
Methyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13332019

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one?
The IUPAC name of 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one (CID 24976679) is 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one is COCC(C(=O)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one?
The InChIKey is ASHXSEZIELIYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-14(2,3)13(15)12(10-18-4)19(16,17)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3.
What are the key properties of 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one?
2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one has a molecular weight of 284.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-methoxy-4,4-dimethylpentan-3-one is sourced from PubChem (CID 24976679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).