10,10-dioxophenoxathiine-1-carbaldehyde

C13H8O4S — CID 10587401

IUPAC10,10-dioxophenoxathiine-1-carbaldehyde
SMILESO=Cc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C13H8O4S/c14-8-9-4-3-6-11-13(9)18(15,16)12-7-2-1-5-10(12)17-11/h1-8H
InChIKeySXRJWRIEXCQRGR-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.44
Rot. Bonds1

About 10,10-dioxophenoxathiine-1-carbaldehyde

10,10-dioxophenoxathiine-1-carbaldehyde (PubChem CID 10587401) has the molecular formula C13H8O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 10,10-dioxophenoxathiine-1-carbaldehyde.

Molecular Properties

Compound Name10,10-dioxophenoxathiine-1-carbaldehyde
PubChem CID10587401
Molecular FormulaC13H8O4S
Molecular Weight260.27 g/mol
Exact Mass260.01
IUPAC Name10,10-dioxophenoxathiine-1-carbaldehyde
SMILESO=Cc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C13H8O4S/c14-8-9-4-3-6-11-13(9)18(15,16)12-7-2-1-5-10(12)17-11/h1-8H
InChIKeySXRJWRIEXCQRGR-UHFFFAOYSA-N
XLogP2.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,10-dioxophenoxathiine-1-carbaldehyde?
The IUPAC name of 10,10-dioxophenoxathiine-1-carbaldehyde (CID 10587401) is 10,10-dioxophenoxathiine-1-carbaldehyde.
What is the SMILES notation for 10,10-dioxophenoxathiine-1-carbaldehyde?
The canonical SMILES for 10,10-dioxophenoxathiine-1-carbaldehyde is O=Cc1cccc2c1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of 10,10-dioxophenoxathiine-1-carbaldehyde?
The InChIKey is SXRJWRIEXCQRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O4S/c14-8-9-4-3-6-11-13(9)18(15,16)12-7-2-1-5-10(12)17-11/h1-8H.
What are the key properties of 10,10-dioxophenoxathiine-1-carbaldehyde?
10,10-dioxophenoxathiine-1-carbaldehyde has a molecular weight of 260.27 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxophenoxathiine-1-carbaldehyde is sourced from PubChem (CID 10587401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).