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

C23H21ClO5S — CID 86599331

IUPAC[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1cc2c(c(-c3ccccc3Cl)c1)OC(COS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H21ClO5S/c1-15-7-9-19(10-8-15)30(25,26)28-14-18-12-16-11-17(27-2)13-21(23(16)29-18)20-5-3-4-6-22(20)24/h3-11,13,18H,12,14H2,1-2H3
InChIKeyMMBDSZGYHMWKLU-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.03
Rot. Bonds6

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

[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599331) has the molecular formula C23H21ClO5S and a molecular weight of 444.94 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599331
Molecular FormulaC23H21ClO5S
Molecular Weight444.94 g/mol
Exact Mass444.08
IUPAC Name[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1cc2c(c(-c3ccccc3Cl)c1)OC(COS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H21ClO5S/c1-15-7-9-19(10-8-15)30(25,26)28-14-18-12-16-11-17(27-2)13-21(23(16)29-18)20-5-3-4-6-22(20)24/h3-11,13,18H,12,14H2,1-2H3
InChIKeyMMBDSZGYHMWKLU-UHFFFAOYSA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.03
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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Related Compounds

[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599334
[7-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599286
[7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599152
[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599090
[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599142
[7-(2,5-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599150
[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599322
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599086
[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
CID 86608724
[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599349
[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 87701528
[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
CID 69263887

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599331) is [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is COc1cc2c(c(-c3ccccc3Cl)c1)OC(COS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MMBDSZGYHMWKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO5S/c1-15-7-9-19(10-8-15)30(25,26)28-14-18-12-16-11-17(27-2)13-21(23(16)29-18)20-5-3-4-6-22(20)24/h3-11,13,18H,12,14H2,1-2H3.
What are the key properties of [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 444.94 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).