3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid

C12H11NO5S2 — CID 118522894

IUPAC3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(NC2COc3cscc3O2)c1
InChIInChI=1S/C12H11NO5S2/c14-20(15,16)9-3-1-2-8(4-9)13-12-5-17-10-6-19-7-11(10)18-12/h1-4,6-7,12-13H,5H2,(H,14,15,16)
InChIKeyWIYQRJRVJBATAE-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.20
Rot. Bonds3

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

3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid (PubChem CID 118522894) has the molecular formula C12H11NO5S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid
PubChem CID118522894
Molecular FormulaC12H11NO5S2
Molecular Weight313.36 g/mol
Exact Mass313.01
IUPAC Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(NC2COc3cscc3O2)c1
InChIInChI=1S/C12H11NO5S2/c14-20(15,16)9-3-1-2-8(4-9)13-12-5-17-10-6-19-7-11(10)18-12/h1-4,6-7,12-13H,5H2,(H,14,15,16)
InChIKeyWIYQRJRVJBATAE-UHFFFAOYSA-N
XLogP2.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
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-ylamino)benzenesulfonic acid?
The IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid (CID 118522894) is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid.
What is the SMILES notation for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid?
The canonical SMILES for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid is O=S(=O)(O)c1cccc(NC2COc3cscc3O2)c1.
What is the InChIKey of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid?
The InChIKey is WIYQRJRVJBATAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S2/c14-20(15,16)9-3-1-2-8(4-9)13-12-5-17-10-6-19-7-11(10)18-12/h1-4,6-7,12-13H,5H2,(H,14,15,16).
What are the key properties of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid?
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)benzenesulfonic acid has a molecular weight of 313.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 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-ylamino)benzenesulfonic acid is sourced from PubChem (CID 118522894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).