2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid

C8H10O5S — CID 174559855

IUPAC2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid
SMILESO=S(=O)(O)C1COC2=CC=CCC2O1
InChIInChI=1S/C8H10O5S/c9-14(10,11)8-5-12-6-3-1-2-4-7(6)13-8/h1-3,7-8H,4-5H2,(H,9,10,11)
InChIKeyBYZBXPNBPZVZAG-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.46
Rot. Bonds1

About 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid

2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid (PubChem CID 174559855) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid.

Molecular Properties

Compound Name2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid
PubChem CID174559855
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid
SMILESO=S(=O)(O)C1COC2=CC=CCC2O1
InChIInChI=1S/C8H10O5S/c9-14(10,11)8-5-12-6-3-1-2-4-7(6)13-8/h1-3,7-8H,4-5H2,(H,9,10,11)
InChIKeyBYZBXPNBPZVZAG-UHFFFAOYSA-N
XLogP0.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid?
The IUPAC name of 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid (CID 174559855) is 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid.
What is the SMILES notation for 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid?
The canonical SMILES for 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid is O=S(=O)(O)C1COC2=CC=CCC2O1.
What is the InChIKey of 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid?
The InChIKey is BYZBXPNBPZVZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c9-14(10,11)8-5-12-6-3-1-2-4-7(6)13-8/h1-3,7-8H,4-5H2,(H,9,10,11).
What are the key properties of 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid?
2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid has a molecular weight of 218.23 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5-tetrahydro-1,4-benzodioxine-3-sulfonic acid is sourced from PubChem (CID 174559855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).