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

C23H20Cl2O5S — CID 86599334

IUPAC[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1cc2c(c(-c3cccc(Cl)c3Cl)c1)OC(COS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H20Cl2O5S/c1-14-6-8-18(9-7-14)31(26,27)29-13-17-11-15-10-16(28-2)12-20(23(15)30-17)19-4-3-5-21(24)22(19)25/h3-10,12,17H,11,13H2,1-2H3
InChIKeyYJNJWLQEYXDIJV-UHFFFAOYSA-N
MW479.38 g/mol
LogP5.69
Rot. Bonds6

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

[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599334) has the molecular formula C23H20Cl2O5S and a molecular weight of 479.38 g/mol. Its IUPAC name is [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599334
Molecular FormulaC23H20Cl2O5S
Molecular Weight479.38 g/mol
Exact Mass478.04
IUPAC Name[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1cc2c(c(-c3cccc(Cl)c3Cl)c1)OC(COS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H20Cl2O5S/c1-14-6-8-18(9-7-14)31(26,27)29-13-17-11-15-10-16(28-2)12-20(23(15)30-17)19-4-3-5-21(24)22(19)25/h3-10,12,17H,11,13H2,1-2H3
InChIKeyYJNJWLQEYXDIJV-UHFFFAOYSA-N
XLogP5.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599334) is [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is COc1cc2c(c(-c3cccc(Cl)c3Cl)c1)OC(COS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YJNJWLQEYXDIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2O5S/c1-14-6-8-18(9-7-14)31(26,27)29-13-17-11-15-10-16(28-2)12-20(23(15)30-17)19-4-3-5-21(24)22(19)25/h3-10,12,17H,11,13H2,1-2H3.
What are the key properties of [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 479.38 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).