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

C12H14NO5S- — CID 174520315

IUPAC[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] 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)/p-1
InChIKeyFFETUGDADUVIJQ-UHFFFAOYSA-M
MW284.31 g/mol
LogP1.65
Rot. Bonds5

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

[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite (PubChem CID 174520315) has the molecular formula C12H14NO5S- and a molecular weight of 284.31 g/mol. Its IUPAC name is [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite.

Molecular Properties

Compound Name[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite
PubChem CID174520315
Molecular FormulaC12H14NO5S-
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] 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)/p-1
InChIKeyFFETUGDADUVIJQ-UHFFFAOYSA-M
XLogP1.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] sulfite?
The IUPAC name of [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite (CID 174520315) is [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite.
What is the SMILES notation for [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite?
The canonical SMILES for [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] 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] sulfite?
The InChIKey is FFETUGDADUVIJQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite?
[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite has a molecular weight of 284.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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] sulfite is sourced from PubChem (CID 174520315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).