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

C22H19FO4S — CID 141158876

IUPAC2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2Cc3cccc(-c4cccc(F)c4)c3O2)c1
InChIInChI=1S/C22H19FO4S/c1-14-8-9-21(28(24,25)26)17(10-14)13-19-12-16-5-3-7-20(22(16)27-19)15-4-2-6-18(23)11-15/h2-11,19H,12-13H2,1H3,(H,24,25,26)
InChIKeyOOMUIFNTHWGNKW-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.59
Rot. Bonds4

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

2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 141158876) has the molecular formula C22H19FO4S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
PubChem CID141158876
Molecular FormulaC22H19FO4S
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2Cc3cccc(-c4cccc(F)c4)c3O2)c1
InChIInChI=1S/C22H19FO4S/c1-14-8-9-21(28(24,25)26)17(10-14)13-19-12-16-5-3-7-20(22(16)27-19)15-4-2-6-18(23)11-15/h2-11,19H,12-13H2,1H3,(H,24,25,26)
InChIKeyOOMUIFNTHWGNKW-UHFFFAOYSA-N
XLogP4.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158878
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-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637254
7-(3-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine
CID 174553888
2-[(2R)-7-(3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine
CID 125485635
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid
CID 87889335
N-methyl-1-[7-(4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964052
7-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 141158954
[7-(2,5-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599150

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid (CID 141158876) is 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC2Cc3cccc(-c4cccc(F)c4)c3O2)c1.
What is the InChIKey of 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The InChIKey is OOMUIFNTHWGNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO4S/c1-14-8-9-21(28(24,25)26)17(10-14)13-19-12-16-5-3-7-20(22(16)27-19)15-4-2-6-18(23)11-15/h2-11,19H,12-13H2,1H3,(H,24,25,26).
What are the key properties of 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 398.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 141158876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).