(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate

C23H22O4S — CID 86599065

IUPAC(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(Cc4ccccc4)c3O2)cc1
InChIInChI=1S/C23H22O4S/c1-17-10-12-22(13-11-17)28(24,25)26-16-21-15-20-9-5-8-19(23(20)27-21)14-18-6-3-2-4-7-18/h2-13,21H,14-16H2,1H3
InChIKeyFAAMIHUYFJYNGJ-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.29
Rot. Bonds6

About (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate

(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 86599065) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID86599065
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(Cc4ccccc4)c3O2)cc1
InChIInChI=1S/C23H22O4S/c1-17-10-12-22(13-11-17)28(24,25)26-16-21-15-20-9-5-8-19(23(20)27-21)14-18-6-3-2-4-7-18/h2-13,21H,14-16H2,1H3
InChIKeyFAAMIHUYFJYNGJ-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.29
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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Related Compounds

[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-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599077
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599086
(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamic acid
CID 68963532
[7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599152
[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599349
[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599142
[7-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599286
(4-fluoro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 86599111
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
[7-fluoro-5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 87637381

Frequently Asked Questions

What is the IUPAC name of (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (CID 86599065) is (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cccc(Cc4ccccc4)c3O2)cc1.
What is the InChIKey of (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is FAAMIHUYFJYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-17-10-12-22(13-11-17)28(24,25)26-16-21-15-20-9-5-8-19(23(20)27-21)14-18-6-3-2-4-7-18/h2-13,21H,14-16H2,1H3.
What are the key properties of (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate?
(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 394.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).