4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid

C19H16O7S — CID 87976537

IUPAC4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid
SMILESO=c1ccoc2c3c(ccc12)OCC(CCc1ccc(S(=O)(=O)O)cc1)O3
InChIInChI=1S/C19H16O7S/c20-16-9-10-24-18-15(16)7-8-17-19(18)26-13(11-25-17)4-1-12-2-5-14(6-3-12)27(21,22)23/h2-3,5-10,13H,1,4,11H2,(H,21,22,23)
InChIKeyVJZISMSOSWWQLM-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.81
Rot. Bonds4

About 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid

4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid (PubChem CID 87976537) has the molecular formula C19H16O7S and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid
PubChem CID87976537
Molecular FormulaC19H16O7S
Molecular Weight388.40 g/mol
Exact Mass388.06
IUPAC Name4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid
SMILESO=c1ccoc2c3c(ccc12)OCC(CCc1ccc(S(=O)(=O)O)cc1)O3
InChIInChI=1S/C19H16O7S/c20-16-9-10-24-18-15(16)7-8-17-19(18)26-13(11-25-17)4-1-12-2-5-14(6-3-12)27(21,22)23/h2-3,5-10,13H,1,4,11H2,(H,21,22,23)
InChIKeyVJZISMSOSWWQLM-UHFFFAOYSA-N
XLogP2.81
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid (CID 87976537) is 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid is O=c1ccoc2c3c(ccc12)OCC(CCc1ccc(S(=O)(=O)O)cc1)O3.
What is the InChIKey of 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid?
The InChIKey is VJZISMSOSWWQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7S/c20-16-9-10-24-18-15(16)7-8-17-19(18)26-13(11-25-17)4-1-12-2-5-14(6-3-12)27(21,22)23/h2-3,5-10,13H,1,4,11H2,(H,21,22,23).
What are the key properties of 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid?
4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid has a molecular weight of 388.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid is sourced from PubChem (CID 87976537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).