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

C23H19F3O4S — CID 86599086

IUPAC[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)cc1
InChIInChI=1S/C23H19F3O4S/c1-15-9-11-18(12-10-15)31(27,28)29-14-17-13-16-5-4-7-20(22(16)30-17)19-6-2-3-8-21(19)23(24,25)26/h2-12,17H,13-14H2,1H3
InChIKeyNKXXZTDLSRPXSH-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.39
Rot. Bonds5

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

[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599086) has the molecular formula C23H19F3O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is [7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599086
Molecular FormulaC23H19F3O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)cc1
InChIInChI=1S/C23H19F3O4S/c1-15-9-11-18(12-10-15)31(27,28)29-14-17-13-16-5-4-7-20(22(16)30-17)19-6-2-3-8-21(19)23(24,25)26/h2-12,17H,13-14H2,1H3
InChIKeyNKXXZTDLSRPXSH-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.39
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-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599086) is [7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)cc1.
What is the InChIKey of [7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NKXXZTDLSRPXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4S/c1-15-9-11-18(12-10-15)31(27,28)29-14-17-13-16-5-4-7-20(22(16)30-17)19-6-2-3-8-21(19)23(24,25)26/h2-12,17H,13-14H2,1H3.
What are the key properties of [7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 448.46 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).