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

C23H19F3O4S — CID 91262951

IUPACmethyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C23H19F3O4S/c1-14-10-11-21(31(27,28)29-2)18(12-14)20-13-15-6-5-8-17(22(15)30-20)16-7-3-4-9-19(16)23(24,25)26/h3-12,20H,13H2,1-2H3
InChIKeyOTQGTTXCDUDXPH-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.69
Rot. Bonds4

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

methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate (PubChem CID 91262951) has the molecular formula C23H19F3O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
PubChem CID91262951
Molecular FormulaC23H19F3O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Namemethyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C23H19F3O4S/c1-14-10-11-21(31(27,28)29-2)18(12-14)20-13-15-6-5-8-17(22(15)30-20)16-7-3-4-9-19(16)23(24,25)26/h3-12,20H,13H2,1-2H3
InChIKeyOTQGTTXCDUDXPH-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-[7-[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

Related Compounds

methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90736389
methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
CID 91055829
methyl 2-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91096764
methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90772949
methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91155411
methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91117127
methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90904517
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599086
methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate
CID 90894661
2-methyl-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran
CID 174539381
5-fluoro-2-[(4-methylphenyl)methyl]-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran
CID 141158880
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141132370

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?
The IUPAC name of methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate (CID 91262951) is methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate.
What is the SMILES notation for methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?
The canonical SMILES for methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?
The InChIKey is OTQGTTXCDUDXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4S/c1-14-10-11-21(31(27,28)29-2)18(12-14)20-13-15-6-5-8-17(22(15)30-20)16-7-3-4-9-19(16)23(24,25)26/h3-12,20H,13H2,1-2H3.
What are the key properties of methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?
methyl 4-methyl-2-[7-[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-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate is sourced from PubChem (CID 91262951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).