2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid

C23H23ClFNO5S — CID 87924236

IUPAC2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)OCC2
InChIInChI=1S/C16H15ClFNO2.C7H8O3S/c17-13-9-16(11(3-5-19)7-14(13)18)21-12-2-1-10-4-6-20-15(10)8-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-9H,3-6,19H2;2-5H,1H3,(H,8,9,10)
InChIKeySGLVTLHZMLEZRA-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.95
Rot. Bonds5

About 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid

2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid (PubChem CID 87924236) has the molecular formula C23H23ClFNO5S and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid
PubChem CID87924236
Molecular FormulaC23H23ClFNO5S
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Name2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)OCC2
InChIInChI=1S/C16H15ClFNO2.C7H8O3S/c17-13-9-16(11(3-5-19)7-14(13)18)21-12-2-1-10-4-6-20-15(10)8-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-9H,3-6,19H2;2-5H,1H3,(H,8,9,10)
InChIKeySGLVTLHZMLEZRA-UHFFFAOYSA-N
XLogP4.95
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid (CID 87924236) is 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)OCC2.
What is the InChIKey of 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid?
The InChIKey is SGLVTLHZMLEZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2.C7H8O3S/c17-13-9-16(11(3-5-19)7-14(13)18)21-12-2-1-10-4-6-20-15(10)8-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-9H,3-6,19H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid?
2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid has a molecular weight of 479.96 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87924236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).