4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid

C14H15NO5S2 — CID 118522990

IUPAC4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid
SMILESCN(CC1COc2cscc2O1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H15NO5S2/c1-15(10-2-4-12(5-3-10)22(16,17)18)6-11-7-19-13-8-21-9-14(13)20-11/h2-5,8-9,11H,6-7H2,1H3,(H,16,17,18)
InChIKeyHKBJINKWMFTJEP-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.27
Rot. Bonds4

About 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid

4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid (PubChem CID 118522990) has the molecular formula C14H15NO5S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid
PubChem CID118522990
Molecular FormulaC14H15NO5S2
Molecular Weight341.41 g/mol
Exact Mass341.04
IUPAC Name4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid
SMILESCN(CC1COc2cscc2O1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H15NO5S2/c1-15(10-2-4-12(5-3-10)22(16,17)18)6-11-7-19-13-8-21-9-14(13)20-11/h2-5,8-9,11H,6-7H2,1H3,(H,16,17,18)
InChIKeyHKBJINKWMFTJEP-UHFFFAOYSA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid 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 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid?
The IUPAC name of 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid (CID 118522990) is 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid is CN(CC1COc2cscc2O1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid?
The InChIKey is HKBJINKWMFTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S2/c1-15(10-2-4-12(5-3-10)22(16,17)18)6-11-7-19-13-8-21-9-14(13)20-11/h2-5,8-9,11H,6-7H2,1H3,(H,16,17,18).
What are the key properties of 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid?
4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid has a molecular weight of 341.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonic acid is sourced from PubChem (CID 118522990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).