spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione

C10H6O4S — CID 150136371

IUPACspiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione
SMILESO=C1OC(=O)C12Cc1ccccc1SO2
InChIInChI=1S/C10H6O4S/c11-8-10(9(12)13-8)5-6-3-1-2-4-7(6)15-14-10/h1-4H,5H2
InChIKeyFCICZOUHBCNPIQ-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.09
Rot. Bonds

About spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione

spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione (PubChem CID 150136371) has the molecular formula C10H6O4S and a molecular weight of 222.22 g/mol. Its IUPAC name is spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione.

Molecular Properties

Compound Namespiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione
PubChem CID150136371
Molecular FormulaC10H6O4S
Molecular Weight222.22 g/mol
Exact Mass222.00
IUPAC Namespiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione
SMILESO=C1OC(=O)C12Cc1ccccc1SO2
InChIInChI=1S/C10H6O4S/c11-8-10(9(12)13-8)5-6-3-1-2-4-7(6)15-14-10/h1-4H,5H2
InChIKeyFCICZOUHBCNPIQ-UHFFFAOYSA-N
XLogP1.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione?
The IUPAC name of spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione (CID 150136371) is spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione.
What is the SMILES notation for spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione?
The canonical SMILES for spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione is O=C1OC(=O)C12Cc1ccccc1SO2.
What is the InChIKey of spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione?
The InChIKey is FCICZOUHBCNPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O4S/c11-8-10(9(12)13-8)5-6-3-1-2-4-7(6)15-14-10/h1-4H,5H2.
What are the key properties of spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione?
spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione has a molecular weight of 222.22 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione is sourced from PubChem (CID 150136371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).