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

C24H23FO4S — CID 91348420

IUPACmethyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3cc(C)ccc3C)c2O1
InChIInChI=1S/C24H23FO4S/c1-14-5-7-16(3)19(9-14)20-13-18(25)11-17-12-22(29-24(17)20)21-10-15(2)6-8-23(21)30(26,27)28-4/h5-11,13,22H,12H2,1-4H3
InChIKeyMZNHPNXDSNAKKV-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.43
Rot. Bonds4

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

methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (PubChem CID 91348420) has the molecular formula C24H23FO4S and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
PubChem CID91348420
Molecular FormulaC24H23FO4S
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Namemethyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3cc(C)ccc3C)c2O1
InChIInChI=1S/C24H23FO4S/c1-14-5-7-16(3)19(9-14)20-13-18(25)11-17-12-22(29-24(17)20)21-10-15(2)6-8-23(21)30(26,27)28-4/h5-11,13,22H,12H2,1-4H3
InChIKeyMZNHPNXDSNAKKV-UHFFFAOYSA-N
XLogP5.43
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 ≤ 55.43
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 methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (CID 91348420) is methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cc(F)cc(-c3cc(C)ccc3C)c2O1.
What is the InChIKey of methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The InChIKey is MZNHPNXDSNAKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO4S/c1-14-5-7-16(3)19(9-14)20-13-18(25)11-17-12-22(29-24(17)20)21-10-15(2)6-8-23(21)30(26,27)28-4/h5-11,13,22H,12H2,1-4H3.
What are the key properties of methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate has a molecular weight of 426.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(2,5-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 91348420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).