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

C13H13NO5S2 — CID 118523005

IUPAC4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(NCC2COc3cscc3O2)cc1
InChIInChI=1S/C13H13NO5S2/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)
InChIKeyDIKCQEQLOKCUKK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.25
Rot. Bonds4

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

4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid (PubChem CID 118523005) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid
PubChem CID118523005
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(NCC2COc3cscc3O2)cc1
InChIInChI=1S/C13H13NO5S2/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)
InChIKeyDIKCQEQLOKCUKK-UHFFFAOYSA-N
XLogP2.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.25
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 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid?
The IUPAC name of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid (CID 118523005) is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid?
The canonical SMILES for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid is O=S(=O)(O)c1ccc(NCC2COc3cscc3O2)cc1.
What is the InChIKey of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid?
The InChIKey is DIKCQEQLOKCUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/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).
What are the key properties of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid?
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)benzenesulfonic acid has a molecular weight of 327.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 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-ylmethylamino)benzenesulfonic acid is sourced from PubChem (CID 118523005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).