[6-(benzenesulfonyl)-5-oxohexyl] acetate

C14H18O5S — CID 142750033

IUPAC[6-(benzenesulfonyl)-5-oxohexyl] acetate
SMILESCC(=O)OCCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-12(15)19-10-6-5-7-13(16)11-20(17,18)14-8-3-2-4-9-14/h2-4,8-9H,5-7,10-11H2,1H3
InChIKeyUHZNFBWYUUOWQE-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.76
Rot. Bonds8

About [6-(benzenesulfonyl)-5-oxohexyl] acetate

[6-(benzenesulfonyl)-5-oxohexyl] acetate (PubChem CID 142750033) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is [6-(benzenesulfonyl)-5-oxohexyl] acetate.

Molecular Properties

Compound Name[6-(benzenesulfonyl)-5-oxohexyl] acetate
PubChem CID142750033
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name[6-(benzenesulfonyl)-5-oxohexyl] acetate
SMILESCC(=O)OCCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-12(15)19-10-6-5-7-13(16)11-20(17,18)14-8-3-2-4-9-14/h2-4,8-9H,5-7,10-11H2,1H3
InChIKeyUHZNFBWYUUOWQE-UHFFFAOYSA-N
XLogP1.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyl)-5-oxohexyl] acetate?
The IUPAC name of [6-(benzenesulfonyl)-5-oxohexyl] acetate (CID 142750033) is [6-(benzenesulfonyl)-5-oxohexyl] acetate.
What is the SMILES notation for [6-(benzenesulfonyl)-5-oxohexyl] acetate?
The canonical SMILES for [6-(benzenesulfonyl)-5-oxohexyl] acetate is CC(=O)OCCCCC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [6-(benzenesulfonyl)-5-oxohexyl] acetate?
The InChIKey is UHZNFBWYUUOWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-12(15)19-10-6-5-7-13(16)11-20(17,18)14-8-3-2-4-9-14/h2-4,8-9H,5-7,10-11H2,1H3.
What are the key properties of [6-(benzenesulfonyl)-5-oxohexyl] acetate?
[6-(benzenesulfonyl)-5-oxohexyl] acetate has a molecular weight of 298.36 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyl)-5-oxohexyl] acetate is sourced from PubChem (CID 142750033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).