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

C24H24O6S — CID 86599152

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

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

[7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599152) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is [7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599152
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Name[7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(OC)c(-c2cccc3c2OC(COS(=O)(=O)c2ccc(C)cc2)C3)c1
InChIInChI=1S/C24H24O6S/c1-16-7-10-20(11-8-16)31(25,26)29-15-19-13-17-5-4-6-21(24(17)30-19)22-14-18(27-2)9-12-23(22)28-3/h4-12,14,19H,13,15H2,1-3H3
InChIKeyXDIYQTIXEKYCOW-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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Related Compounds

[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599142
[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599090
[7-(2,5-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599150
[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599334
[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599331
[7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11219873
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599086
[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599077
(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 86599065
[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599322
[(2S)-7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383363
[7-(2,5-dimethoxyphenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 15941645

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599152) is [7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is COc1ccc(OC)c(-c2cccc3c2OC(COS(=O)(=O)c2ccc(C)cc2)C3)c1.
What is the InChIKey of [7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XDIYQTIXEKYCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6S/c1-16-7-10-20(11-8-16)31(25,26)29-15-19-13-17-5-4-6-21(24(17)30-19)22-14-18(27-2)9-12-23(22)28-3/h4-12,14,19H,13,15H2,1-3H3.
What are the key properties of [7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(2,5-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-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).