sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate

C11H9NaO5S — CID 56686153

IUPACsodium 4-(2,5-dioxocyclopentyl)benzenesulfonate
SMILESO=C1CCC(=O)C1c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H10O5S.Na/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)17(14,15)16;/h1-4,11H,5-6H2,(H,14,15,16);/q;+1/p-1
InChIKeyUPZCZLOIOZZBRH-UHFFFAOYSA-M
MW276.24 g/mol
LogP-2.39
Rot. Bonds2

About sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate

sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate (PubChem CID 56686153) has the molecular formula C11H9NaO5S and a molecular weight of 276.24 g/mol. Its IUPAC name is sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2,5-dioxocyclopentyl)benzenesulfonate
PubChem CID56686153
Molecular FormulaC11H9NaO5S
Molecular Weight276.24 g/mol
Exact Mass276.01
IUPAC Namesodium 4-(2,5-dioxocyclopentyl)benzenesulfonate
SMILESO=C1CCC(=O)C1c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H10O5S.Na/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)17(14,15)16;/h1-4,11H,5-6H2,(H,14,15,16);/q;+1/p-1
InChIKeyUPZCZLOIOZZBRH-UHFFFAOYSA-M
XLogP-2.39
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-2.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate?
The IUPAC name of sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate (CID 56686153) is sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate?
The canonical SMILES for sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate is O=C1CCC(=O)C1c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate?
The InChIKey is UPZCZLOIOZZBRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O5S.Na/c12-9-5-6-10(13)11(9)7-1-3-8(4-2-7)17(14,15)16;/h1-4,11H,5-6H2,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate?
sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate has a molecular weight of 276.24 g/mol, XLogP of -2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate is sourced from PubChem (CID 56686153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).