2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid

C14H16O5S — CID 141123718

IUPAC2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid
SMILESCC(C(=O)O)(C1CCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O5S/c1-14(13(16)17,10-7-8-11(15)9-10)20(18,19)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,16,17)
InChIKeyJWNSBDFRXUNVSE-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.67
Rot. Bonds4

About 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid

2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid (PubChem CID 141123718) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid
PubChem CID141123718
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid
SMILESCC(C(=O)O)(C1CCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O5S/c1-14(13(16)17,10-7-8-11(15)9-10)20(18,19)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,16,17)
InChIKeyJWNSBDFRXUNVSE-UHFFFAOYSA-N
XLogP1.67
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid (CID 141123718) is 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid is CC(C(=O)O)(C1CCC(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid?
The InChIKey is JWNSBDFRXUNVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-14(13(16)17,10-7-8-11(15)9-10)20(18,19)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,16,17).
What are the key properties of 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid?
2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid is sourced from PubChem (CID 141123718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).