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

C23H22O5S — CID 86599090

IUPAC[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccccc1-c1cccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H22O5S/c1-16-10-12-19(13-11-16)29(24,25)27-15-18-14-17-6-5-8-21(23(17)28-18)20-7-3-4-9-22(20)26-2/h3-13,18H,14-15H2,1-2H3
InChIKeyUCYDNPLGLPLPFZ-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.38
Rot. Bonds6

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

[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599090) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is [7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599090
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccccc1-c1cccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H22O5S/c1-16-10-12-19(13-11-16)29(24,25)27-15-18-14-17-6-5-8-21(23(17)28-18)20-7-3-4-9-22(20)26-2/h3-13,18H,14-15H2,1-2H3
InChIKeyUCYDNPLGLPLPFZ-UHFFFAOYSA-N
XLogP4.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.38
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-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599090) is [7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is COc1ccccc1-c1cccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of [7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UCYDNPLGLPLPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-16-10-12-19(13-11-16)29(24,25)27-15-18-14-17-6-5-8-21(23(17)28-18)20-7-3-4-9-22(20)26-2/h3-13,18H,14-15H2,1-2H3.
What are the key properties of [7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 410.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).