3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid

C19H22O6S — CID 86752741

IUPAC3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
SMILESCOc1ccc2occ(CCCO)c2c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14O3.C7H8O3S/c1-14-10-4-5-12-11(7-10)9(8-15-12)3-2-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7-8,13H,2-3,6H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyFLACCJQPKQJSOC-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.61
Rot. Bonds5

About 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid

3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid (PubChem CID 86752741) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
PubChem CID86752741
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
SMILESCOc1ccc2occ(CCCO)c2c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14O3.C7H8O3S/c1-14-10-4-5-12-11(7-10)9(8-15-12)3-2-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7-8,13H,2-3,6H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyFLACCJQPKQJSOC-UHFFFAOYSA-N
XLogP3.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.61
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 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid?
The IUPAC name of 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid (CID 86752741) is 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid is COc1ccc2occ(CCCO)c2c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid?
The InChIKey is FLACCJQPKQJSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C7H8O3S/c1-14-10-4-5-12-11(7-10)9(8-15-12)3-2-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7-8,13H,2-3,6H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid?
3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid has a molecular weight of 378.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86752741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).