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

C18H20O5S — CID 86752737

IUPAC3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCCc1coc2ccccc12
InChIInChI=1S/C11H12O2.C7H8O3S/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,12H,3-4,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyYHVGBAQVMINVOQ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.60
Rot. Bonds4

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

3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid (PubChem CID 86752737) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
PubChem CID86752737
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCCc1coc2ccccc12
InChIInChI=1S/C11H12O2.C7H8O3S/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,12H,3-4,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyYHVGBAQVMINVOQ-UHFFFAOYSA-N
XLogP3.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
CID 86752741
4-(1-benzofuran-3-yl)butane-1-sulfonic acid
CID 18415274
10-(1-benzofuran-3-yl)decane-1-sulfonic acid
CID 18415200
4-methylbenzenesulfonic acid;3-trimethylsilylpropan-1-ol
CID 71319867
1-benzofuran-3-ylmethanesulfonic acid
CID 18415250
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-(1-benzofuran-3-yl)butanehydrazide
CID 116843663

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid?
The IUPAC name of 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid (CID 86752737) is 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OCCCc1coc2ccccc12.
What is the InChIKey of 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid?
The InChIKey is YHVGBAQVMINVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C7H8O3S/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,12H,3-4,7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid?
3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid has a molecular weight of 348.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86752737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).