2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid

C7H8O5S2 — CID 118522969

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1COc2cscc2O1
InChIInChI=1S/C7H8O5S2/c8-14(9,10)4-5-1-11-6-2-13-3-7(6)12-5/h2-3,5H,1,4H2,(H,8,9,10)
InChIKeyUAYCXVULJHHEQZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.78
Rot. Bonds2

About 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid

2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid (PubChem CID 118522969) has the molecular formula C7H8O5S2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
PubChem CID118522969
Molecular FormulaC7H8O5S2
Molecular Weight236.27 g/mol
Exact Mass235.98
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1COc2cscc2O1
InChIInChI=1S/C7H8O5S2/c8-14(9,10)4-5-1-11-6-2-13-3-7(6)12-5/h2-3,5H,1,4H2,(H,8,9,10)
InChIKeyUAYCXVULJHHEQZ-UHFFFAOYSA-N
XLogP0.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl hydrogen carbonate
CID 142879820
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-N,N-dimethylmethanamine
CID 140918488
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
CID 118522915
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-amine
CID 139489964
CID 118522916
CID 118522916
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid
CID 139489979
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid
CID 145062010
CID 172746801
CID 172746801
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine
CID 170170964
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)propanoic acid
CID 45122038
potassium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl)-2-hydroxybenzenesulfonate
CID 118523324
sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
CID 118523278

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid (CID 118522969) is 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid is O=S(=O)(O)CC1COc2cscc2O1.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid?
The InChIKey is UAYCXVULJHHEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S2/c8-14(9,10)4-5-1-11-6-2-13-3-7(6)12-5/h2-3,5H,1,4H2,(H,8,9,10).
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid?
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid has a molecular weight of 236.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid is sourced from PubChem (CID 118522969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).