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

C22H18ClFO4S — CID 86599079

IUPAC[7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccc(F)c(Cl)c4)c3O2)cc1
InChIInChI=1S/C22H18ClFO4S/c1-14-5-8-18(9-6-14)29(25,26)27-13-17-11-16-3-2-4-19(22(16)28-17)15-7-10-21(24)20(23)12-15/h2-10,12,17H,11,13H2,1H3
InChIKeyATNCAFBOCHHARR-UHFFFAOYSA-N
MW432.90 g/mol
LogP5.16
Rot. Bonds5

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

[7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599079) has the molecular formula C22H18ClFO4S and a molecular weight of 432.90 g/mol. Its IUPAC name is [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599079
Molecular FormulaC22H18ClFO4S
Molecular Weight432.90 g/mol
Exact Mass432.06
IUPAC Name[7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccc(F)c(Cl)c4)c3O2)cc1
InChIInChI=1S/C22H18ClFO4S/c1-14-5-8-18(9-6-14)29(25,26)27-13-17-11-16-3-2-4-19(22(16)28-17)15-7-10-21(24)20(23)12-15/h2-10,12,17H,11,13H2,1H3
InChIKeyATNCAFBOCHHARR-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599079) is [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccc(F)c(Cl)c4)c3O2)cc1.
What is the InChIKey of [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ATNCAFBOCHHARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFO4S/c1-14-5-8-18(9-6-14)29(25,26)27-13-17-11-16-3-2-4-19(22(16)28-17)15-7-10-21(24)20(23)12-15/h2-10,12,17H,11,13H2,1H3.
What are the key properties of [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 432.90 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).