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

C13H13NO5S2 — CID 118522913

IUPAC3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid
SMILESCN(c1cccc(S(=O)(=O)O)c1)C1COc2cscc2O1
InChIInChI=1S/C13H13NO5S2/c1-14(9-3-2-4-10(5-9)21(15,16)17)13-6-18-11-7-20-8-12(11)19-13/h2-5,7-8,13H,6H2,1H3,(H,15,16,17)
InChIKeySBGJJLFXCJTZMO-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.23
Rot. Bonds3

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

3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid (PubChem CID 118522913) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid
PubChem CID118522913
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid
SMILESCN(c1cccc(S(=O)(=O)O)c1)C1COc2cscc2O1
InChIInChI=1S/C13H13NO5S2/c1-14(9-3-2-4-10(5-9)21(15,16)17)13-6-18-11-7-20-8-12(11)19-13/h2-5,7-8,13H,6H2,1H3,(H,15,16,17)
InChIKeySBGJJLFXCJTZMO-UHFFFAOYSA-N
XLogP2.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid?
The IUPAC name of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid (CID 118522913) is 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid.
What is the SMILES notation for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid?
The canonical SMILES for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid is CN(c1cccc(S(=O)(=O)O)c1)C1COc2cscc2O1.
What is the InChIKey of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid?
The InChIKey is SBGJJLFXCJTZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-14(9-3-2-4-10(5-9)21(15,16)17)13-6-18-11-7-20-8-12(11)19-13/h2-5,7-8,13H,6H2,1H3,(H,15,16,17).
What are the key properties of 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid?
3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid has a molecular weight of 327.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]benzenesulfonic acid is sourced from PubChem (CID 118522913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).