2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

C19H18O7S — CID 18985070

IUPAC2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3ccccc3)C21
InChIInChI=1S/C19H18O7S/c20-17(21)11-24-16-8-4-7-13-18-14(25-19(13)16)9-10-15(18)26-27(22,23)12-5-2-1-3-6-12/h1-8,14-15,18H,9-11H2,(H,20,21)
InChIKeyPADMXSPOXKCZIP-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.56
Rot. Bonds6

About 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18985070) has the molecular formula C19H18O7S and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18985070
Molecular FormulaC19H18O7S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3ccccc3)C21
InChIInChI=1S/C19H18O7S/c20-17(21)11-24-16-8-4-7-13-18-14(25-19(13)16)9-10-15(18)26-27(22,23)12-5-2-1-3-6-12/h1-8,14-15,18H,9-11H2,(H,20,21)
InChIKeyPADMXSPOXKCZIP-UHFFFAOYSA-N
XLogP2.56
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18985070) is 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3ccccc3)C21.
What is the InChIKey of 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is PADMXSPOXKCZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7S/c20-17(21)11-24-16-8-4-7-13-18-14(25-19(13)16)9-10-15(18)26-27(22,23)12-5-2-1-3-6-12/h1-8,14-15,18H,9-11H2,(H,20,21).
What are the key properties of 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 390.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyloxy)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18985070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).