4-(1-benzofuran-3-yl)butane-1-sulfonic acid

C12H14O4S — CID 18415274

IUPAC4-(1-benzofuran-3-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCc1coc2ccccc12
InChIInChI=1S/C12H14O4S/c13-17(14,15)8-4-3-5-10-9-16-12-7-2-1-6-11(10)12/h1-2,6-7,9H,3-5,8H2,(H,13,14,15)
InChIKeyXMYNCBDKIQFEDB-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.64
Rot. Bonds5

About 4-(1-benzofuran-3-yl)butane-1-sulfonic acid

4-(1-benzofuran-3-yl)butane-1-sulfonic acid (PubChem CID 18415274) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)butane-1-sulfonic acid
PubChem CID18415274
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-(1-benzofuran-3-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCc1coc2ccccc12
InChIInChI=1S/C12H14O4S/c13-17(14,15)8-4-3-5-10-9-16-12-7-2-1-6-11(10)12/h1-2,6-7,9H,3-5,8H2,(H,13,14,15)
InChIKeyXMYNCBDKIQFEDB-UHFFFAOYSA-N
XLogP2.64
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(1-benzofuran-3-yl)decane-1-sulfonic acid
CID 18415200
1-benzofuran-3-ylmethanesulfonic acid
CID 18415250
10-(1-benzofuran-3-yl)decan-1-amine
CID 152675893
3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
CID 86752737
4-(1-benzofuran-3-yl)butanehydrazide
CID 116843663
2-amino-6-(1-benzofuran-3-yl)hexanoic acid
CID 112518542
3-(6-methoxyhexyl)-1-benzofuran
CID 67274703
5-(1-benzofuran-3-yl)-N-methylpentanehydrazide
CID 116845280
2-(12-sulfododecyl)benzenesulfonic acid
CID 170699177
10-phenyldecane-1-sulfonic acid
CID 58984189
2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid
CID 83641419
S-ethyl 2-(1-benzofuran-3-yl)ethanethioate
CID 91620594

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(1-benzofuran-3-yl)butane-1-sulfonic acid (CID 18415274) is 4-(1-benzofuran-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(1-benzofuran-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(1-benzofuran-3-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCCc1coc2ccccc12.
What is the InChIKey of 4-(1-benzofuran-3-yl)butane-1-sulfonic acid?
The InChIKey is XMYNCBDKIQFEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-17(14,15)8-4-3-5-10-9-16-12-7-2-1-6-11(10)12/h1-2,6-7,9H,3-5,8H2,(H,13,14,15).
What are the key properties of 4-(1-benzofuran-3-yl)butane-1-sulfonic acid?
4-(1-benzofuran-3-yl)butane-1-sulfonic acid has a molecular weight of 254.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 18415274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).