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

C22H18F2O4S — CID 87697177

IUPACmethyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3ccccc3F)c2O1
InChIInChI=1S/C22H18F2O4S/c1-13-7-8-21(29(25,26)27-2)18(9-13)20-11-14-10-15(23)12-17(22(14)28-20)16-5-3-4-6-19(16)24/h3-10,12,20H,11H2,1-2H3
InChIKeyDVFUHUYKNROOPL-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.95
Rot. Bonds4

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

methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (PubChem CID 87697177) has the molecular formula C22H18F2O4S and a molecular weight of 416.45 g/mol. Its IUPAC name is methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
PubChem CID87697177
Molecular FormulaC22H18F2O4S
Molecular Weight416.45 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3ccccc3F)c2O1
InChIInChI=1S/C22H18F2O4S/c1-13-7-8-21(29(25,26)27-2)18(9-13)20-11-14-10-15(23)12-17(22(14)28-20)16-5-3-4-6-19(16)24/h3-10,12,20H,11H2,1-2H3
InChIKeyDVFUHUYKNROOPL-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.95
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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Related Compounds

methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90772949
methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate
CID 90894661
methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91155411
methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
CID 91262951
methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90736389
methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90904517
methyl 2-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91096764
methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
CID 91055829
methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91117127
2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637412
[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate
CID 87699393
2-[[7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (CID 87697177) is methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3ccccc3F)c2O1.
What is the InChIKey of methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The InChIKey is DVFUHUYKNROOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O4S/c1-13-7-8-21(29(25,26)27-2)18(9-13)20-11-14-10-15(23)12-17(22(14)28-20)16-5-3-4-6-19(16)24/h3-10,12,20H,11H2,1-2H3.
What are the key properties of methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate has a molecular weight of 416.45 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 87697177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).