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

C24H24O6S — CID 86599142

IUPAC[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2cccc3c2OC(COS(=O)(=O)c2ccc(C)cc2)C3)c(OC)c1
InChIInChI=1S/C24H24O6S/c1-16-7-10-20(11-8-16)31(25,26)29-15-19-13-17-5-4-6-22(24(17)30-19)21-12-9-18(27-2)14-23(21)28-3/h4-12,14,19H,13,15H2,1-3H3
InChIKeyREIXQKXIXSCYMJ-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.39
Rot. Bonds7

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

[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599142) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is [7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599142
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Name[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2cccc3c2OC(COS(=O)(=O)c2ccc(C)cc2)C3)c(OC)c1
InChIInChI=1S/C24H24O6S/c1-16-7-10-20(11-8-16)31(25,26)29-15-19-13-17-5-4-6-22(24(17)30-19)21-12-9-18(27-2)14-23(21)28-3/h4-12,14,19H,13,15H2,1-3H3
InChIKeyREIXQKXIXSCYMJ-UHFFFAOYSA-N
XLogP4.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599142) is [7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is COc1ccc(-c2cccc3c2OC(COS(=O)(=O)c2ccc(C)cc2)C3)c(OC)c1.
What is the InChIKey of [7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is REIXQKXIXSCYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6S/c1-16-7-10-20(11-8-16)31(25,26)29-15-19-13-17-5-4-6-22(24(17)30-19)21-12-9-18(27-2)14-23(21)28-3/h4-12,14,19H,13,15H2,1-3H3.
What are the key properties of [7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 440.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).