[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate

C24H23FO4S — CID 87699393

IUPAC[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2Cc3cc(F)cc(-c4c(C)cccc4C)c3O2)c(C)c1
InChIInChI=1S/C24H23FO4S/c1-14-8-9-21(17(4)10-14)30(26,27)29-22-12-18-11-19(25)13-20(24(18)28-22)23-15(2)6-5-7-16(23)3/h5-11,13,22H,12H2,1-4H3
InChIKeyKAVQXEGPXGFMFB-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.39
Rot. Bonds4

About [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate

[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate (PubChem CID 87699393) has the molecular formula C24H23FO4S and a molecular weight of 426.51 g/mol. Its IUPAC name is [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate
PubChem CID87699393
Molecular FormulaC24H23FO4S
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2Cc3cc(F)cc(-c4c(C)cccc4C)c3O2)c(C)c1
InChIInChI=1S/C24H23FO4S/c1-14-8-9-21(17(4)10-14)30(26,27)29-22-12-18-11-19(25)13-20(24(18)28-22)23-15(2)6-5-7-16(23)3/h5-11,13,22H,12H2,1-4H3
InChIKeyKAVQXEGPXGFMFB-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.39
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-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate?
The IUPAC name of [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate (CID 87699393) is [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate?
The canonical SMILES for [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2Cc3cc(F)cc(-c4c(C)cccc4C)c3O2)c(C)c1.
What is the InChIKey of [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate?
The InChIKey is KAVQXEGPXGFMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO4S/c1-14-8-9-21(17(4)10-14)30(26,27)29-22-12-18-11-19(25)13-20(24(18)28-22)23-15(2)6-5-7-16(23)3/h5-11,13,22H,12H2,1-4H3.
What are the key properties of [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate?
[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate has a molecular weight of 426.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 87699393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).