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

C23H18F4O4S — CID 87637381

IUPAC[7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cc(-c4cccc(C(F)(F)F)c4)cc(F)c3O2)cc1
InChIInChI=1S/C23H18F4O4S/c1-14-5-7-20(8-6-14)32(28,29)30-13-19-11-17-9-16(12-21(24)22(17)31-19)15-3-2-4-18(10-15)23(25,26)27/h2-10,12,19H,11,13H2,1H3
InChIKeyHEVXLDSTGLXLOV-UHFFFAOYSA-N
MW466.45 g/mol
LogP5.53
Rot. Bonds5

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

[7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87637381) has the molecular formula C23H18F4O4S and a molecular weight of 466.45 g/mol. Its IUPAC name is [7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87637381
Molecular FormulaC23H18F4O4S
Molecular Weight466.45 g/mol
Exact Mass466.09
IUPAC Name[7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cc(-c4cccc(C(F)(F)F)c4)cc(F)c3O2)cc1
InChIInChI=1S/C23H18F4O4S/c1-14-5-7-20(8-6-14)32(28,29)30-13-19-11-17-9-16(12-21(24)22(17)31-19)15-3-2-4-18(10-15)23(25,26)27/h2-10,12,19H,11,13H2,1H3
InChIKeyHEVXLDSTGLXLOV-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.53
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-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 87637381) is [7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cc(-c4cccc(C(F)(F)F)c4)cc(F)c3O2)cc1.
What is the InChIKey of [7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HEVXLDSTGLXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4O4S/c1-14-5-7-20(8-6-14)32(28,29)30-13-19-11-17-9-16(12-21(24)22(17)31-19)15-3-2-4-18(10-15)23(25,26)27/h2-10,12,19H,11,13H2,1H3.
What are the key properties of [7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 466.45 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87637381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).