2,2-dioxooxathiepin-7-one

C5H4O4S — CID 59404462

IUPAC2,2-dioxooxathiepin-7-one
SMILESO=C1C=CC=CS(=O)(=O)O1
InChIInChI=1S/C5H4O4S/c6-5-3-1-2-4-10(7,8)9-5/h1-4H
InChIKeyLLVVOZFDIWVTRO-UHFFFAOYSA-N
MW160.15 g/mol
LogP-0.06
Rot. Bonds

About 2,2-dioxooxathiepin-7-one

2,2-dioxooxathiepin-7-one (PubChem CID 59404462) has the molecular formula C5H4O4S and a molecular weight of 160.15 g/mol. Its IUPAC name is 2,2-dioxooxathiepin-7-one.

Molecular Properties

Compound Name2,2-dioxooxathiepin-7-one
PubChem CID59404462
Molecular FormulaC5H4O4S
Molecular Weight160.15 g/mol
Exact Mass159.98
IUPAC Name2,2-dioxooxathiepin-7-one
SMILESO=C1C=CC=CS(=O)(=O)O1
InChIInChI=1S/C5H4O4S/c6-5-3-1-2-4-10(7,8)9-5/h1-4H
InChIKeyLLVVOZFDIWVTRO-UHFFFAOYSA-N
XLogP-0.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxooxathiepin-7-one?
The IUPAC name of 2,2-dioxooxathiepin-7-one (CID 59404462) is 2,2-dioxooxathiepin-7-one.
What is the SMILES notation for 2,2-dioxooxathiepin-7-one?
The canonical SMILES for 2,2-dioxooxathiepin-7-one is O=C1C=CC=CS(=O)(=O)O1.
What is the InChIKey of 2,2-dioxooxathiepin-7-one?
The InChIKey is LLVVOZFDIWVTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O4S/c6-5-3-1-2-4-10(7,8)9-5/h1-4H.
What are the key properties of 2,2-dioxooxathiepin-7-one?
2,2-dioxooxathiepin-7-one has a molecular weight of 160.15 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxooxathiepin-7-one is sourced from PubChem (CID 59404462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).