7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid

C9H12O5S — CID 175504354

IUPAC7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid
SMILESCC1=CC2OCCOC2(S(=O)(=O)O)C=C1
InChIInChI=1S/C9H12O5S/c1-7-2-3-9(15(10,11)12)8(6-7)13-4-5-14-9/h2-3,6,8H,4-5H2,1H3,(H,10,11,12)
InChIKeyFZZBABVOKNHGQV-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.50
Rot. Bonds1

About 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid

7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid (PubChem CID 175504354) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid.

Molecular Properties

Compound Name7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid
PubChem CID175504354
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid
SMILESCC1=CC2OCCOC2(S(=O)(=O)O)C=C1
InChIInChI=1S/C9H12O5S/c1-7-2-3-9(15(10,11)12)8(6-7)13-4-5-14-9/h2-3,6,8H,4-5H2,1H3,(H,10,11,12)
InChIKeyFZZBABVOKNHGQV-UHFFFAOYSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.50
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 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid?
The IUPAC name of 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid (CID 175504354) is 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid.
What is the SMILES notation for 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid?
The canonical SMILES for 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid is CC1=CC2OCCOC2(S(=O)(=O)O)C=C1.
What is the InChIKey of 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid?
The InChIKey is FZZBABVOKNHGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-7-2-3-9(15(10,11)12)8(6-7)13-4-5-14-9/h2-3,6,8H,4-5H2,1H3,(H,10,11,12).
What are the key properties of 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid?
7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid has a molecular weight of 232.26 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid is sourced from PubChem (CID 175504354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).