4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid

C10H14O6S2 — CID 145062010

IUPAC4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOC1COc2cscc2O1
InChIInChI=1S/C10H14O6S2/c11-18(12,13)4-2-1-3-14-10-5-15-8-6-17-7-9(8)16-10/h6-7,10H,1-5H2,(H,11,12,13)
InChIKeyAZGOHKUGFRQFIA-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.53
Rot. Bonds6

About 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid

4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid (PubChem CID 145062010) has the molecular formula C10H14O6S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid
PubChem CID145062010
Molecular FormulaC10H14O6S2
Molecular Weight294.35 g/mol
Exact Mass294.02
IUPAC Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOC1COc2cscc2O1
InChIInChI=1S/C10H14O6S2/c11-18(12,13)4-2-1-3-14-10-5-15-8-6-17-7-9(8)16-10/h6-7,10H,1-5H2,(H,11,12,13)
InChIKeyAZGOHKUGFRQFIA-UHFFFAOYSA-N
XLogP1.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-yloxy)butane-1-sulfonic acid?
The IUPAC name of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid (CID 145062010) is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid is O=S(=O)(O)CCCCOC1COc2cscc2O1.
What is the InChIKey of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid?
The InChIKey is AZGOHKUGFRQFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S2/c11-18(12,13)4-2-1-3-14-10-5-15-8-6-17-7-9(8)16-10/h6-7,10H,1-5H2,(H,11,12,13).
What are the key properties of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid?
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid has a molecular weight of 294.35 g/mol, XLogP of 1.53, 6 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-yloxy)butane-1-sulfonic acid is sourced from PubChem (CID 145062010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).