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

C22H18Cl2O4S — CID 91155411

IUPACmethyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(Cl)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C22H18Cl2O4S/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
InChIKeyBTILSWRNRSUYPM-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.98
Rot. Bonds4

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

methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (PubChem CID 91155411) has the molecular formula C22H18Cl2O4S and a molecular weight of 449.36 g/mol. Its IUPAC name is methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
PubChem CID91155411
Molecular FormulaC22H18Cl2O4S
Molecular Weight449.36 g/mol
Exact Mass448.03
IUPAC Namemethyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(Cl)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C22H18Cl2O4S/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
InChIKeyBTILSWRNRSUYPM-UHFFFAOYSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.98
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (CID 91155411) is methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cc(Cl)cc(-c3ccccc3Cl)c2O1.
What is the InChIKey of methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The InChIKey is BTILSWRNRSUYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4S/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-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate has a molecular weight of 449.36 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 91155411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).