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

C19H17FO7S — CID 18984863

IUPAC2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3cccc(F)c3)C21
InChIInChI=1S/C19H17FO7S/c20-11-3-1-4-12(9-11)28(23,24)27-15-8-7-14-18(15)13-5-2-6-16(19(13)26-14)25-10-17(21)22/h1-6,9,14-15,18H,7-8,10H2,(H,21,22)
InChIKeyWLQJQTSCLPIGBD-UHFFFAOYSA-N
MW408.40 g/mol
LogP2.70
Rot. Bonds6

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

2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18984863) has the molecular formula C19H17FO7S and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18984863
Molecular FormulaC19H17FO7S
Molecular Weight408.40 g/mol
Exact Mass408.07
IUPAC Name2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3cccc(F)c3)C21
InChIInChI=1S/C19H17FO7S/c20-11-3-1-4-12(9-11)28(23,24)27-15-8-7-14-18(15)13-5-2-6-16(19(13)26-14)25-10-17(21)22/h1-6,9,14-15,18H,7-8,10H2,(H,21,22)
InChIKeyWLQJQTSCLPIGBD-UHFFFAOYSA-N
XLogP2.70
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.70
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-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18984863) is 2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3cccc(F)c3)C21.
What is the InChIKey of 2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is WLQJQTSCLPIGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO7S/c20-11-3-1-4-12(9-11)28(23,24)27-15-8-7-14-18(15)13-5-2-6-16(19(13)26-14)25-10-17(21)22/h1-6,9,14-15,18H,7-8,10H2,(H,21,22).
What are the key properties of 2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 408.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18984863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).