[4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate

C20H13FO4S — CID 155519083

IUPAC[4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H13FO4S/c21-17-4-8-19(9-5-17)26(22,23)25-18-6-1-14(2-7-18)15-3-10-20-16(13-15)11-12-24-20/h1-13H
InChIKeyIZYQCOHYIQKZGJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP5.01
Rot. Bonds4

About [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate

[4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate (PubChem CID 155519083) has the molecular formula C20H13FO4S and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate
PubChem CID155519083
Molecular FormulaC20H13FO4S
Molecular Weight368.39 g/mol
Exact Mass368.05
IUPAC Name[4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H13FO4S/c21-17-4-8-19(9-5-17)26(22,23)25-18-6-1-14(2-7-18)15-3-10-20-16(13-15)11-12-24-20/h1-13H
InChIKeyIZYQCOHYIQKZGJ-UHFFFAOYSA-N
XLogP5.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate (CID 155519083) is [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate?
The InChIKey is IZYQCOHYIQKZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FO4S/c21-17-4-8-19(9-5-17)26(22,23)25-18-6-1-14(2-7-18)15-3-10-20-16(13-15)11-12-24-20/h1-13H.
What are the key properties of [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate?
[4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate has a molecular weight of 368.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 155519083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).