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

C24H24O4S — CID 90736389

IUPACmethyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cccc(-c3cccc(C)c3C)c2O1
InChIInChI=1S/C24H24O4S/c1-15-11-12-23(29(25,26)27-4)21(13-15)22-14-18-8-6-10-20(24(18)28-22)19-9-5-7-16(2)17(19)3/h5-13,22H,14H2,1-4H3
InChIKeyQVCQBSNMJXVRLI-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.29
Rot. Bonds4

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

methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (PubChem CID 90736389) has the molecular formula C24H24O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
PubChem CID90736389
Molecular FormulaC24H24O4S
Molecular Weight408.52 g/mol
Exact Mass408.14
IUPAC Namemethyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cccc(-c3cccc(C)c3C)c2O1
InChIInChI=1S/C24H24O4S/c1-15-11-12-23(29(25,26)27-4)21(13-15)22-14-18-8-6-10-20(24(18)28-22)19-9-5-7-16(2)17(19)3/h5-13,22H,14H2,1-4H3
InChIKeyQVCQBSNMJXVRLI-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.29
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-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (CID 90736389) is methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cccc(-c3cccc(C)c3C)c2O1.
What is the InChIKey of methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The InChIKey is QVCQBSNMJXVRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S/c1-15-11-12-23(29(25,26)27-4)21(13-15)22-14-18-8-6-10-20(24(18)28-22)19-9-5-7-16(2)17(19)3/h5-13,22H,14H2,1-4H3.
What are the key properties of methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate has a molecular weight of 408.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 90736389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).