5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid

C13H14N2O5S — CID 22598412

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid
SMILESCc1ncn(S(=O)(=O)O)c1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14N2O5S/c1-9-11(15(8-14-9)21(16,17)18)6-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,7-8H,4-6H2,1H3,(H,16,17,18)
InChIKeyPQGSCPYCYRIWPY-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.20
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid

5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid (PubChem CID 22598412) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid
PubChem CID22598412
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid
SMILESCc1ncn(S(=O)(=O)O)c1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14N2O5S/c1-9-11(15(8-14-9)21(16,17)18)6-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,7-8H,4-6H2,1H3,(H,16,17,18)
InChIKeyPQGSCPYCYRIWPY-UHFFFAOYSA-N
XLogP1.20
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-dimethylimidazole
CID 59037622
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidin-5-amine
CID 82293610
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 10467085
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide
CID 107650846
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 26943562
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941138
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 18191917
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
2,3-dihydro-1,4-benzodioxin-6-ylmethyl(tritritiooxy)silane
CID 140826895

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid (CID 22598412) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid is Cc1ncn(S(=O)(=O)O)c1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid?
The InChIKey is PQGSCPYCYRIWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-9-11(15(8-14-9)21(16,17)18)6-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,7-8H,4-6H2,1H3,(H,16,17,18).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid?
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid has a molecular weight of 310.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylimidazole-1-sulfonic acid is sourced from PubChem (CID 22598412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).