[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate

C22H17Cl2FO4S — CID 86599254

IUPAC[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C22H17Cl2FO4S/c1-13-5-7-17(8-6-13)30(26,27)28-12-16-10-14-9-15(25)11-18(22(14)29-16)21-19(23)3-2-4-20(21)24/h2-9,11,16H,10,12H2,1H3
InChIKeyMQDQZSLTDJJXOX-UHFFFAOYSA-N
MW467.35 g/mol
LogP5.82
Rot. Bonds5

About [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate

[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599254) has the molecular formula C22H17Cl2FO4S and a molecular weight of 467.35 g/mol. Its IUPAC name is [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599254
Molecular FormulaC22H17Cl2FO4S
Molecular Weight467.35 g/mol
Exact Mass466.02
IUPAC Name[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C22H17Cl2FO4S/c1-13-5-7-17(8-6-13)30(26,27)28-12-16-10-14-9-15(25)11-18(22(14)29-16)21-19(23)3-2-4-20(21)24/h2-9,11,16H,10,12H2,1H3
InChIKeyMQDQZSLTDJJXOX-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(R)-(8-(2,6Dichlorophenyl)-6-fluoro-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl-4-methylbenzenesulfonate
CID 25111868
[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 58646946
Toluene-4-sulfonic acid 5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-ylmethyl ester
CID 59378226
{7-[3,5-Bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl 4-methylbenzenesulfonate
CID 86599078
(+/-)-[7-(3-Chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599079
(+/-)-[7-(2-Fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599085
(+)-{7-[2-(Trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl 4-methylbenzenesulfonate
CID 86599086
(+/-)-[7-(3-Fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599093
(+/-)-{7-[3-(Trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl 4-methylbenzenesulfonate
CID 86599096
(+/-)-[7-(4-Fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599101
(+/-)-(4-Fluoro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 86599111
(+/-)-[4-Fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599112

Frequently Asked Questions

What is the IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599254) is [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1.
What is the InChIKey of [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MQDQZSLTDJJXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FO4S/c1-13-5-7-17(8-6-13)30(26,27)28-12-16-10-14-9-15(25)11-18(22(14)29-16)21-19(23)3-2-4-20(21)24/h2-9,11,16H,10,12H2,1H3.
What are the key properties of [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 467.35 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).