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

C22H19FO4S — CID 86599101

IUPAC[7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccc(F)cc4)c3O2)cc1
InChIInChI=1S/C22H19FO4S/c1-15-5-11-20(12-6-15)28(24,25)26-14-19-13-17-3-2-4-21(22(17)27-19)16-7-9-18(23)10-8-16/h2-12,19H,13-14H2,1H3
InChIKeyKUEIDOVXENEVRP-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.51
Rot. Bonds5

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

[7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599101) has the molecular formula C22H19FO4S and a molecular weight of 398.46 g/mol. Its IUPAC name is [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599101
Molecular FormulaC22H19FO4S
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name[7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccc(F)cc4)c3O2)cc1
InChIInChI=1S/C22H19FO4S/c1-15-5-11-20(12-6-15)28(24,25)26-14-19-13-17-3-2-4-21(22(17)27-19)16-7-9-18(23)10-8-16/h2-12,19H,13-14H2,1H3
InChIKeyKUEIDOVXENEVRP-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.51
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

(2,3-Dihydrobenzo[b]furan-2-yl)methyl toluene-4-sulphonate
CID 14099474
(1'R,2S)-2-(2'-Tosyl-1',2'-dihydroxyethyl)-6-fluorochromane
CID 16655123
2-[(2R)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl 4-methylbenzene-1-sulfonate
CID 16655124
(7-Fluoro-3,4-dihydro-2H-chromen-2-YL)methyl 4-methylbenzenesulfonate
CID 86652972
3-(2-Methoxy-5-methylphenyl)-3-phenylpropyl 4-methylbenzenesulfonate
CID 11165777
1-(2-Benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate
CID 14456342
Methyl 4-[3-(4-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonate
CID 17903069
(8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 18694175
methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
CID 18694198
(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 18694201
(7-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 19749554
(5-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 19749609

Frequently Asked Questions

What is the IUPAC name of [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599101) is [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cccc(-c4ccc(F)cc4)c3O2)cc1.
What is the InChIKey of [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is KUEIDOVXENEVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO4S/c1-15-5-11-20(12-6-15)28(24,25)26-14-19-13-17-3-2-4-21(22(17)27-19)16-7-9-18(23)10-8-16/h2-12,19H,13-14H2,1H3.
What are the key properties of [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 398.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).