1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one

C14H20O4S — CID 11437588

IUPAC1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one
SMILESCCC(=O)COC(C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-13(15)11-18-12(2)9-10-19(16,17)14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3
InChIKeyJDCLCHIXBGZBEJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.23
Rot. Bonds8

About 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one

1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one (PubChem CID 11437588) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one
PubChem CID11437588
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one
SMILESCCC(=O)COC(C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-13(15)11-18-12(2)9-10-19(16,17)14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3
InChIKeyJDCLCHIXBGZBEJ-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
1-(Phenylsulfonyl)butan-2-one
CID 11031155
Phenylsulfonylacetone
CID 735827
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
5-Benzenesulfonylpentan-2-one
CID 345621
2-Ethoxyethylsulfonylbenzene
CID 44377531
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one?
The IUPAC name of 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one (CID 11437588) is 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one is CCC(=O)COC(C)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one?
The InChIKey is JDCLCHIXBGZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-13(15)11-18-12(2)9-10-19(16,17)14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one?
1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one has a molecular weight of 284.38 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)butan-2-yloxy]butan-2-one is sourced from PubChem (CID 11437588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).