2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid

C23H21FO5S — CID 87637412

IUPAC2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCOc1cc2c(c(-c3ccccc3F)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2
InChIInChI=1S/C23H21FO5S/c1-14-7-8-22(30(25,26)27)15(9-14)10-18-12-16-11-17(28-2)13-20(23(16)29-18)19-5-3-4-6-21(19)24/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,26,27)
InChIKeyCMKQJUUEHNAWOT-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.60
Rot. Bonds5

About 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid

2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 87637412) has the molecular formula C23H21FO5S and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
PubChem CID87637412
Molecular FormulaC23H21FO5S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCOc1cc2c(c(-c3ccccc3F)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2
InChIInChI=1S/C23H21FO5S/c1-14-7-8-22(30(25,26)27)15(9-14)10-18-12-16-11-17(28-2)13-20(23(16)29-18)19-5-3-4-6-21(19)24/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,26,27)
InChIKeyCMKQJUUEHNAWOT-UHFFFAOYSA-N
XLogP4.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[(4-Methylsulfonylphenyl)methyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol
CID 15161063
(5-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 19749609
4-[5-Methoxy-2-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]benzenesulfonic acid
CID 58238453
{7-[3,5-Bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl 4-methylbenzenesulfonate
CID 86599078
(+/-)-[7-(2-Fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599085
(+)-{7-[2-(Trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl 4-methylbenzenesulfonate
CID 86599086
(+/-)-[7-(3-Fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599093
(+/-)-{7-[3-(Trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl 4-methylbenzenesulfonate
CID 86599096
(+/-)-[7-(4-Fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599101
(+/-)-(4-Fluoro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 86599111
(+/-)-[4-Fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599112
(+/-)-(5-Fluoro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 86599114

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid (CID 87637412) is 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid is COc1cc2c(c(-c3ccccc3F)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2.
What is the InChIKey of 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The InChIKey is CMKQJUUEHNAWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO5S/c1-14-7-8-22(30(25,26)27)15(9-14)10-18-12-16-11-17(28-2)13-20(23(16)29-18)19-5-3-4-6-21(19)24/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 428.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87637412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).