[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite

C12H15NO5S — CID 174520316

IUPAC[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite
SMILESCN(OS(=O)O)C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H15NO5S/c1-13(18-19(14)15)12(10-5-3-2-4-6-10)11-9-16-7-8-17-11/h2-3,5,7-9,12H,4,6H2,1H3,(H,14,15)
InChIKeyFFETUGDADUVIJQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.99
Rot. Bonds5

About [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite

[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite (PubChem CID 174520316) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite.

Molecular Properties

Compound Name[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite
PubChem CID174520316
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite
SMILESCN(OS(=O)O)C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H15NO5S/c1-13(18-19(14)15)12(10-5-3-2-4-6-10)11-9-16-7-8-17-11/h2-3,5,7-9,12H,4,6H2,1H3,(H,14,15)
InChIKeyFFETUGDADUVIJQ-UHFFFAOYSA-N
XLogP1.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite?
The IUPAC name of [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite (CID 174520316) is [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite.
What is the SMILES notation for [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite?
The canonical SMILES for [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite is CN(OS(=O)O)C(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite?
The InChIKey is FFETUGDADUVIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-13(18-19(14)15)12(10-5-3-2-4-6-10)11-9-16-7-8-17-11/h2-3,5,7-9,12H,4,6H2,1H3,(H,14,15).
What are the key properties of [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite?
[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite has a molecular weight of 285.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite is sourced from PubChem (CID 174520316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).