5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide

C10H12N2O4S — CID 57480014

IUPAC5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide
SMILESNNS(=O)(=O)C1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C10H12N2O4S/c11-12-17(13,14)10-7-15-9(6-16-10)8-4-2-1-3-5-8/h1-2,4,6-7,12H,3,5,11H2
InChIKeyMLISRZDCQIYSAW-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.74
Rot. Bonds3

About 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide

5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide (PubChem CID 57480014) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide
PubChem CID57480014
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide
SMILESNNS(=O)(=O)C1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C10H12N2O4S/c11-12-17(13,14)10-7-15-9(6-16-10)8-4-2-1-3-5-8/h1-2,4,6-7,12H,3,5,11H2
InChIKeyMLISRZDCQIYSAW-UHFFFAOYSA-N
XLogP0.74
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide (CID 57480014) is 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide is NNS(=O)(=O)C1=COC(C2=CC=CCC2)=CO1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide?
The InChIKey is MLISRZDCQIYSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c11-12-17(13,14)10-7-15-9(6-16-10)8-4-2-1-3-5-8/h1-2,4,6-7,12H,3,5,11H2.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide?
5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide has a molecular weight of 256.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide is sourced from PubChem (CID 57480014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).