azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate

C13H16N2O5S2 — CID 118523004

IUPACazanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(NCC2COc3cscc3O2)cc1.[NH4+]
InChIInChI=1S/C13H13NO5S2.H3N/c15-21(16,17)11-3-1-9(2-4-11)14-5-10-6-18-12-7-20-8-13(12)19-10;/h1-4,7-8,10,14H,5-6H2,(H,15,16,17);1H3
InChIKeyQJXXZRYFCLTTLP-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.28
Rot. Bonds4

About azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate

azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate (PubChem CID 118523004) has the molecular formula C13H16N2O5S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate.

Molecular Properties

Compound Nameazanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate
PubChem CID118523004
Molecular FormulaC13H16N2O5S2
Molecular Weight344.41 g/mol
Exact Mass344.05
IUPAC Nameazanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(NCC2COc3cscc3O2)cc1.[NH4+]
InChIInChI=1S/C13H13NO5S2.H3N/c15-21(16,17)11-3-1-9(2-4-11)14-5-10-6-18-12-7-20-8-13(12)19-10;/h1-4,7-8,10,14H,5-6H2,(H,15,16,17);1H3
InChIKeyQJXXZRYFCLTTLP-UHFFFAOYSA-N
XLogP2.28
TPSA124.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate?
The IUPAC name of azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate (CID 118523004) is azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate.
What is the SMILES notation for azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate?
The canonical SMILES for azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate is O=S(=O)([O-])c1ccc(NCC2COc3cscc3O2)cc1.[NH4+].
What is the InChIKey of azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate?
The InChIKey is QJXXZRYFCLTTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2.H3N/c15-21(16,17)11-3-1-9(2-4-11)14-5-10-6-18-12-7-20-8-13(12)19-10;/h1-4,7-8,10,14H,5-6H2,(H,15,16,17);1H3.
What are the key properties of azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate?
azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate has a molecular weight of 344.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate is sourced from PubChem (CID 118523004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).