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

C13H12NNaO5S2 — CID 118523041

IUPACsodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(NCC2COc3cscc3O2)cc1.[Na+]
InChIInChI=1S/C13H13NO5S2.Na/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);/q;+1/p-1
InChIKeyBWTFLYYWYWMFOV-UHFFFAOYSA-M
MW349.37 g/mol
LogP-1.09
Rot. Bonds4

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

sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate (PubChem CID 118523041) has the molecular formula C13H12NNaO5S2 and a molecular weight of 349.37 g/mol. Its IUPAC name is sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate
PubChem CID118523041
Molecular FormulaC13H12NNaO5S2
Molecular Weight349.37 g/mol
Exact Mass349.01
IUPAC Namesodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(NCC2COc3cscc3O2)cc1.[Na+]
InChIInChI=1S/C13H13NO5S2.Na/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);/q;+1/p-1
InChIKeyBWTFLYYWYWMFOV-UHFFFAOYSA-M
XLogP-1.09
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 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 sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate?
The IUPAC name of sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate (CID 118523041) is sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate.
What is the SMILES notation for sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate?
The canonical SMILES for sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate is O=S(=O)([O-])c1ccc(NCC2COc3cscc3O2)cc1.[Na+].
What is the InChIKey of sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate?
The InChIKey is BWTFLYYWYWMFOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO5S2.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate?
sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate has a molecular weight of 349.37 g/mol, XLogP of -1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonate is sourced from PubChem (CID 118523041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).