2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid

C24H24O5S — CID 87637254

IUPAC2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCOc1cc2c(c(-c3ccccc3C)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2
InChIInChI=1S/C24H24O5S/c1-15-8-9-23(30(25,26)27)17(10-15)11-20-13-18-12-19(28-3)14-22(24(18)29-20)21-7-5-4-6-16(21)2/h4-10,12,14,20H,11,13H2,1-3H3,(H,25,26,27)
InChIKeySDYXFNYMNWMDPB-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.77
Rot. Bonds5

About 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid

2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 87637254) has the molecular formula C24H24O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
PubChem CID87637254
Molecular FormulaC24H24O5S
Molecular Weight424.52 g/mol
Exact Mass424.13
IUPAC Name2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCOc1cc2c(c(-c3ccccc3C)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2
InChIInChI=1S/C24H24O5S/c1-15-8-9-23(30(25,26)27)17(10-15)11-20-13-18-12-19(28-3)14-22(24(18)29-20)21-7-5-4-6-16(21)2/h4-10,12,14,20H,11,13H2,1-3H3,(H,25,26,27)
InChIKeySDYXFNYMNWMDPB-UHFFFAOYSA-N
XLogP4.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637412
2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87636850
2-[[7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158878
2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158876
[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599331
[(2S)-7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129394571
[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599334
2-[7-(2,6-dimethylphenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine
CID 68963646
1-[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
CID 11961219
[(2R)-5-methyl-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129395361
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid (CID 87637254) is 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid is COc1cc2c(c(-c3ccccc3C)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2.
What is the InChIKey of 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The InChIKey is SDYXFNYMNWMDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5S/c1-15-8-9-23(30(25,26)27)17(10-15)11-20-13-18-12-19(28-3)14-22(24(18)29-20)21-7-5-4-6-16(21)2/h4-10,12,14,20H,11,13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 424.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87637254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).