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

C23H21FO5S — CID 90772949

IUPACmethyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOc1ccccc1-c1cc(F)cc2c1OC(c1cc(C)ccc1S(=O)(=O)OC)C2
InChIInChI=1S/C23H21FO5S/c1-14-8-9-22(30(25,26)28-3)19(10-14)21-12-15-11-16(24)13-18(23(15)29-21)17-6-4-5-7-20(17)27-2/h4-11,13,21H,12H2,1-3H3
InChIKeyXBIRBXXUVAKHQY-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.82
Rot. Bonds5

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

methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (PubChem CID 90772949) has the molecular formula C23H21FO5S and a molecular weight of 428.48 g/mol. Its IUPAC name is methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
PubChem CID90772949
Molecular FormulaC23H21FO5S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Namemethyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOc1ccccc1-c1cc(F)cc2c1OC(c1cc(C)ccc1S(=O)(=O)OC)C2
InChIInChI=1S/C23H21FO5S/c1-14-8-9-22(30(25,26)28-3)19(10-14)21-12-15-11-16(24)13-18(23(15)29-21)17-6-4-5-7-20(17)27-2/h4-11,13,21H,12H2,1-3H3
InChIKeyXBIRBXXUVAKHQY-UHFFFAOYSA-N
XLogP4.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3-Dihydrobenzo[b]furan-2-yl)methyl toluene-4-sulphonate
CID 14099474
(7-Fluoro-3,4-dihydro-2H-chromen-2-YL)methyl 4-methylbenzenesulfonate
CID 86652972
4-(Benzyloxy)phenyl 4-ethylbenzenesulfonate
CID 4104538
1-(2-Benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate
CID 14456342
5-(4-Benzyloxyphenyl)pentyl tosylate
CID 15328769
Methyl 4-[3-(4-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonate
CID 17903069
(8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 18694175
(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 18694201
(7-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 19749554
(5-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 19749609
2,2-Dimethyl-3-(4-fluoro-3-phenoxybenzyloxy)prop-1-yl p-toluenesulphonate
CID 21281083
(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 21460869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (CID 90772949) is methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is COc1ccccc1-c1cc(F)cc2c1OC(c1cc(C)ccc1S(=O)(=O)OC)C2.
What is the InChIKey of methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The InChIKey is XBIRBXXUVAKHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO5S/c1-14-8-9-22(30(25,26)28-3)19(10-14)21-12-15-11-16(24)13-18(23(15)29-21)17-6-4-5-7-20(17)27-2/h4-11,13,21H,12H2,1-3H3.
What are the key properties of methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate has a molecular weight of 428.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 90772949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).