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

C11H16O6S2 — CID 118522915

IUPAC4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
SMILESCC(CCOCC1COc2cscc2O1)S(=O)(=O)O
InChIInChI=1S/C11H16O6S2/c1-8(19(12,13)14)2-3-15-4-9-5-16-10-6-18-7-11(10)17-9/h6-9H,2-5H2,1H3,(H,12,13,14)
InChIKeyDGLHVZNTYXDOSR-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.57
Rot. Bonds6

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

4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid (PubChem CID 118522915) has the molecular formula C11H16O6S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
PubChem CID118522915
Molecular FormulaC11H16O6S2
Molecular Weight308.38 g/mol
Exact Mass308.04
IUPAC Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
SMILESCC(CCOCC1COc2cscc2O1)S(=O)(=O)O
InChIInChI=1S/C11H16O6S2/c1-8(19(12,13)14)2-3-15-4-9-5-16-10-6-18-7-11(10)17-9/h6-9H,2-5H2,1H3,(H,12,13,14)
InChIKeyDGLHVZNTYXDOSR-UHFFFAOYSA-N
XLogP1.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.57
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-ylmethoxy)butane-2-sulfonic acid?
The IUPAC name of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid (CID 118522915) is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid.
What is the SMILES notation for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid?
The canonical SMILES for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid is CC(CCOCC1COc2cscc2O1)S(=O)(=O)O.
What is the InChIKey of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid?
The InChIKey is DGLHVZNTYXDOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S2/c1-8(19(12,13)14)2-3-15-4-9-5-16-10-6-18-7-11(10)17-9/h6-9H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid?
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid has a molecular weight of 308.38 g/mol, XLogP of 1.57, 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-ylmethoxy)butane-2-sulfonic acid is sourced from PubChem (CID 118522915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).