2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde

C4H3NO6S — CID 169451887

IUPAC2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde
SMILESO=CC1OS(=O)(=O)NC(=O)C1=O
InChIInChI=1S/C4H3NO6S/c6-1-2-3(7)4(8)5-12(9,10)11-2/h1-2H,(H,5,8)
InChIKeyZNJBIGSZMCUZKB-UHFFFAOYSA-N
MW193.14 g/mol
LogP-2.49
Rot. Bonds1

About 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde

2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde (PubChem CID 169451887) has the molecular formula C4H3NO6S and a molecular weight of 193.14 g/mol. Its IUPAC name is 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde.

Molecular Properties

Compound Name2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde
PubChem CID169451887
Molecular FormulaC4H3NO6S
Molecular Weight193.14 g/mol
Exact Mass192.97
IUPAC Name2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde
SMILESO=CC1OS(=O)(=O)NC(=O)C1=O
InChIInChI=1S/C4H3NO6S/c6-1-2-3(7)4(8)5-12(9,10)11-2/h1-2H,(H,5,8)
InChIKeyZNJBIGSZMCUZKB-UHFFFAOYSA-N
XLogP-2.49
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one
CID 169436022
6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one
CID 13341972
5,5-dioxo-4H-furo[2,3-d]thiazin-7-one
CID 130817060
5-fluoro-1,1-dioxo-1,2-thiazolidin-3-one
CID 129064401
4-oxoimidazolidine-2-carbaldehyde
CID 22006153
4-oxo-1,3-oxazolidine-2-carbaldehyde
CID 54534694
1H-isochromene-1-carbaldehyde
CID 11116334
5H-tetrazole-5-carbaldehyde
CID 86195204
3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde
CID 175560002
1,3-dioxo-4H-isoquinoline-4-carbaldehyde
CID 21434491
2-(1,3-dioxoinden-2-yl)acetaldehyde
CID 170000010
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(1,3-dioxolan-2-ylmethyl)piperidine
CID 157150213

Frequently Asked Questions

What is the IUPAC name of 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde?
The IUPAC name of 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde (CID 169451887) is 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde.
What is the SMILES notation for 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde?
The canonical SMILES for 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde is O=CC1OS(=O)(=O)NC(=O)C1=O.
What is the InChIKey of 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde?
The InChIKey is ZNJBIGSZMCUZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO6S/c6-1-2-3(7)4(8)5-12(9,10)11-2/h1-2H,(H,5,8).
What are the key properties of 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde?
2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde has a molecular weight of 193.14 g/mol, XLogP of -2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,5-tetraoxooxathiazinane-6-carbaldehyde is sourced from PubChem (CID 169451887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).