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

C23H21ClO4S — CID 91117127

IUPACmethyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(C)cc(-c3cccc(Cl)c3)c2O1
InChIInChI=1S/C23H21ClO4S/c1-14-7-8-22(29(25,26)27-3)20(10-14)21-13-17-9-15(2)11-19(23(17)28-21)16-5-4-6-18(24)12-16/h4-12,21H,13H2,1-3H3
InChIKeyNSJYTBZHOQKLJT-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.64
Rot. Bonds4

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

methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (PubChem CID 91117127) has the molecular formula C23H21ClO4S and a molecular weight of 428.94 g/mol. Its IUPAC name is methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
PubChem CID91117127
Molecular FormulaC23H21ClO4S
Molecular Weight428.94 g/mol
Exact Mass428.08
IUPAC Namemethyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(C)cc(-c3cccc(Cl)c3)c2O1
InChIInChI=1S/C23H21ClO4S/c1-14-7-8-22(29(25,26)27-3)20(10-14)21-13-17-9-15(2)11-19(23(17)28-21)16-5-4-6-18(24)12-16/h4-12,21H,13H2,1-3H3
InChIKeyNSJYTBZHOQKLJT-UHFFFAOYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.64
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-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (CID 91117127) is methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cc(C)cc(-c3cccc(Cl)c3)c2O1.
What is the InChIKey of methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The InChIKey is NSJYTBZHOQKLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO4S/c1-14-7-8-22(29(25,26)27-3)20(10-14)21-13-17-9-15(2)11-19(23(17)28-21)16-5-4-6-18(24)12-16/h4-12,21H,13H2,1-3H3.
What are the key properties of methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate has a molecular weight of 428.94 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 91117127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).