[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate

C28H23FO4S — CID 86599349

IUPAC[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cc(-c4ccccc4)cc(-c4ccc(F)cc4)c3O2)cc1
InChIInChI=1S/C28H23FO4S/c1-19-7-13-26(14-8-19)34(30,31)32-18-25-16-23-15-22(20-5-3-2-4-6-20)17-27(28(23)33-25)21-9-11-24(29)12-10-21/h2-15,17,25H,16,18H2,1H3
InChIKeyADEKWAJXOYLVRI-UHFFFAOYSA-N
MW474.55 g/mol
LogP6.18
Rot. Bonds6

About [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate

[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599349) has the molecular formula C28H23FO4S and a molecular weight of 474.55 g/mol. Its IUPAC name is [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599349
Molecular FormulaC28H23FO4S
Molecular Weight474.55 g/mol
Exact Mass474.13
IUPAC Name[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cc(-c4ccccc4)cc(-c4ccc(F)cc4)c3O2)cc1
InChIInChI=1S/C28H23FO4S/c1-19-7-13-26(14-8-19)34(30,31)32-18-25-16-23-15-22(20-5-3-2-4-6-20)17-27(28(23)33-25)21-9-11-24(29)12-10-21/h2-15,17,25H,16,18H2,1H3
InChIKeyADEKWAJXOYLVRI-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.18
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 [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599349) is [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cc(-c4ccccc4)cc(-c4ccc(F)cc4)c3O2)cc1.
What is the InChIKey of [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ADEKWAJXOYLVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FO4S/c1-19-7-13-26(14-8-19)34(30,31)32-18-25-16-23-15-22(20-5-3-2-4-6-20)17-27(28(23)33-25)21-9-11-24(29)12-10-21/h2-15,17,25H,16,18H2,1H3.
What are the key properties of [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 474.55 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).