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

C23H19F3O4S — CID 90842191

IUPACmethyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C23H19F3O4S/c1-14-10-11-22(31(27,28)29-2)18(12-14)21-13-17-15(7-5-9-20(17)30-21)16-6-3-4-8-19(16)23(24,25)26/h3-12,21H,13H2,1-2H3
InChIKeyQMEHZVHQDSLULK-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.69
Rot. Bonds4

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

methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate (PubChem CID 90842191) has the molecular formula C23H19F3O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
PubChem CID90842191
Molecular FormulaC23H19F3O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Namemethyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C23H19F3O4S/c1-14-10-11-22(31(27,28)29-2)18(12-14)21-13-17-15(7-5-9-20(17)30-21)16-6-3-4-8-19(16)23(24,25)26/h3-12,21H,13H2,1-2H3
InChIKeyQMEHZVHQDSLULK-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?
The IUPAC name of methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate (CID 90842191) is methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate.
What is the SMILES notation for methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?
The canonical SMILES for methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1.
What is the InChIKey of methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?
The InChIKey is QMEHZVHQDSLULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4S/c1-14-10-11-22(31(27,28)29-2)18(12-14)21-13-17-15(7-5-9-20(17)30-21)16-6-3-4-8-19(16)23(24,25)26/h3-12,21H,13H2,1-2H3.
What are the key properties of methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?
methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate has a molecular weight of 448.46 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate is sourced from PubChem (CID 90842191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).