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

C23H20ClFO5S — CID 87636850

IUPAC2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCOc1cc2c(c(-c3ccc(F)c(Cl)c3)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2
InChIInChI=1S/C23H20ClFO5S/c1-13-3-6-22(31(26,27)28)15(7-13)8-18-10-16-9-17(29-2)12-19(23(16)30-18)14-4-5-21(25)20(24)11-14/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,26,27,28)
InChIKeyRGJUJPHLIOFLHA-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.26
Rot. Bonds5

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

2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 87636850) has the molecular formula C23H20ClFO5S and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
PubChem CID87636850
Molecular FormulaC23H20ClFO5S
Molecular Weight462.93 g/mol
Exact Mass462.07
IUPAC Name2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCOc1cc2c(c(-c3ccc(F)c(Cl)c3)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2
InChIInChI=1S/C23H20ClFO5S/c1-13-3-6-22(31(26,27)28)15(7-13)8-18-10-16-9-17(29-2)12-19(23(16)30-18)14-4-5-21(25)20(24)11-14/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,26,27,28)
InChIKeyRGJUJPHLIOFLHA-UHFFFAOYSA-N
XLogP5.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637412
2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637254
2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158876
2-[[7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158878
[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599331
[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599334
[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599322
methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91117127
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
[(2S)-7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129394571
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
methyl 2-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91096764

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid (CID 87636850) is 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid is COc1cc2c(c(-c3ccc(F)c(Cl)c3)c1)OC(Cc1cc(C)ccc1S(=O)(=O)O)C2.
What is the InChIKey of 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
The InChIKey is RGJUJPHLIOFLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFO5S/c1-13-3-6-22(31(26,27)28)15(7-13)8-18-10-16-9-17(29-2)12-19(23(16)30-18)14-4-5-21(25)20(24)11-14/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid?
2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 462.93 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87636850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).