5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid

C12H18O6S2 — CID 139489979

IUPAC5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid
SMILESCC(CCCOCC1COc2cscc2O1)S(=O)(=O)O
InChIInChI=1S/C12H18O6S2/c1-9(20(13,14)15)3-2-4-16-5-10-6-17-11-7-19-8-12(11)18-10/h7-10H,2-6H2,1H3,(H,13,14,15)
InChIKeyIAIKQBOWYDITOM-UHFFFAOYSA-N
MW322.40 g/mol
LogP1.96
Rot. Bonds7

About 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid

5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid (PubChem CID 139489979) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid.

Molecular Properties

Compound Name5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid
PubChem CID139489979
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid
SMILESCC(CCCOCC1COc2cscc2O1)S(=O)(=O)O
InChIInChI=1S/C12H18O6S2/c1-9(20(13,14)15)3-2-4-16-5-10-6-17-11-7-19-8-12(11)18-10/h7-10H,2-6H2,1H3,(H,13,14,15)
InChIKeyIAIKQBOWYDITOM-UHFFFAOYSA-N
XLogP1.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.96
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 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid?
The IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid (CID 139489979) is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid.
What is the SMILES notation for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid?
The canonical SMILES for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid is CC(CCCOCC1COc2cscc2O1)S(=O)(=O)O.
What is the InChIKey of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid?
The InChIKey is IAIKQBOWYDITOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2/c1-9(20(13,14)15)3-2-4-16-5-10-6-17-11-7-19-8-12(11)18-10/h7-10H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid?
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid has a molecular weight of 322.40 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid is sourced from PubChem (CID 139489979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).