3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one

C16H14O5S — CID 17308999

IUPAC3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one
SMILESO=C(CS(=O)(=O)c1ccc2ccccc2c1)C1CCOC1=O
InChIInChI=1S/C16H14O5S/c17-15(14-7-8-21-16(14)18)10-22(19,20)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14H,7-8,10H2
InChIKeyULCYBZBKRVDFHR-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.75
Rot. Bonds4

About 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one

3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one (PubChem CID 17308999) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one.

Molecular Properties

Compound Name3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one
PubChem CID17308999
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one
SMILESO=C(CS(=O)(=O)c1ccc2ccccc2c1)C1CCOC1=O
InChIInChI=1S/C16H14O5S/c17-15(14-7-8-21-16(14)18)10-22(19,20)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14H,7-8,10H2
InChIKeyULCYBZBKRVDFHR-UHFFFAOYSA-N
XLogP1.75
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one?
The IUPAC name of 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one (CID 17308999) is 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one.
What is the SMILES notation for 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one?
The canonical SMILES for 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one is O=C(CS(=O)(=O)c1ccc2ccccc2c1)C1CCOC1=O.
What is the InChIKey of 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one?
The InChIKey is ULCYBZBKRVDFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c17-15(14-7-8-21-16(14)18)10-22(19,20)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14H,7-8,10H2.
What are the key properties of 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one?
3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one has a molecular weight of 318.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-2-ylsulfonylacetyl)oxolan-2-one is sourced from PubChem (CID 17308999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).