2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid

C9H9NO4S2 — CID 57397443

IUPAC2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid
SMILESO=C1CC(Sc2ccccc2)N1S(=O)(=O)O
InChIInChI=1S/C9H9NO4S2/c11-8-6-9(10(8)16(12,13)14)15-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13,14)
InChIKeyRQEKOJOODMZUNP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.14
Rot. Bonds3

About 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid

2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid (PubChem CID 57397443) has the molecular formula C9H9NO4S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid.

Molecular Properties

Compound Name2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid
PubChem CID57397443
Molecular FormulaC9H9NO4S2
Molecular Weight259.31 g/mol
Exact Mass259.00
IUPAC Name2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid
SMILESO=C1CC(Sc2ccccc2)N1S(=O)(=O)O
InChIInChI=1S/C9H9NO4S2/c11-8-6-9(10(8)16(12,13)14)15-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13,14)
InChIKeyRQEKOJOODMZUNP-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid?
The IUPAC name of 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid (CID 57397443) is 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid.
What is the SMILES notation for 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid?
The canonical SMILES for 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid is O=C1CC(Sc2ccccc2)N1S(=O)(=O)O.
What is the InChIKey of 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid?
The InChIKey is RQEKOJOODMZUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S2/c11-8-6-9(10(8)16(12,13)14)15-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13,14).
What are the key properties of 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid?
2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid has a molecular weight of 259.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-phenylsulfanylazetidine-1-sulfonic acid is sourced from PubChem (CID 57397443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).