2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

C19H16ClFO7S — CID 18984944

IUPAC2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3ccc(F)cc3Cl)C21
InChIInChI=1S/C19H16ClFO7S/c20-12-8-10(21)4-7-16(12)29(24,25)28-14-6-5-13-18(14)11-2-1-3-15(19(11)27-13)26-9-17(22)23/h1-4,7-8,13-14,18H,5-6,9H2,(H,22,23)
InChIKeyZZHRXVAURMAAMQ-UHFFFAOYSA-N
MW442.85 g/mol
LogP3.36
Rot. Bonds6

About 2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18984944) has the molecular formula C19H16ClFO7S and a molecular weight of 442.85 g/mol. Its IUPAC name is 2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID18984944
Molecular FormulaC19H16ClFO7S
Molecular Weight442.85 g/mol
Exact Mass442.03
IUPAC Name2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3ccc(F)cc3Cl)C21
InChIInChI=1S/C19H16ClFO7S/c20-12-8-10(21)4-7-16(12)29(24,25)28-14-6-5-13-18(14)11-2-1-3-15(19(11)27-13)26-9-17(22)23/h1-4,7-8,13-14,18H,5-6,9H2,(H,22,23)
InChIKeyZZHRXVAURMAAMQ-UHFFFAOYSA-N
XLogP3.36
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 53.36
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-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18984944) is 2-[[1-(2-chloro-4-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-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-(2-chloro-4-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)c3ccc(F)cc3Cl)C21.
What is the InChIKey of 2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is ZZHRXVAURMAAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO7S/c20-12-8-10(21)4-7-16(12)29(24,25)28-14-6-5-13-18(14)11-2-1-3-15(19(11)27-13)26-9-17(22)23/h1-4,7-8,13-14,18H,5-6,9H2,(H,22,23).
What are the key properties of 2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 442.85 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-4-fluorophenyl)sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18984944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).