3-(5-ethylfuran-2-yl)benzenesulfonic acid

C12H12O4S — CID 59935161

IUPAC3-(5-ethylfuran-2-yl)benzenesulfonic acid
SMILESCCc1ccc(-c2cccc(S(=O)(=O)O)c2)o1
InChIInChI=1S/C12H12O4S/c1-2-10-6-7-12(16-10)9-4-3-5-11(8-9)17(13,14)15/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeyHVAUOGTUYASQIH-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.76
Rot. Bonds3

About 3-(5-ethylfuran-2-yl)benzenesulfonic acid

3-(5-ethylfuran-2-yl)benzenesulfonic acid (PubChem CID 59935161) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-(5-ethylfuran-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(5-ethylfuran-2-yl)benzenesulfonic acid
PubChem CID59935161
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name3-(5-ethylfuran-2-yl)benzenesulfonic acid
SMILESCCc1ccc(-c2cccc(S(=O)(=O)O)c2)o1
InChIInChI=1S/C12H12O4S/c1-2-10-6-7-12(16-10)9-4-3-5-11(8-9)17(13,14)15/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeyHVAUOGTUYASQIH-UHFFFAOYSA-N
XLogP2.76
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid
CID 141472574
ethane;5-ethylfuran-2-sulfonic acid
CID 159027282
3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate
CID 172825657
3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445
3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
CID 122392165
3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride
CID 157436866
3-propanoylbenzenesulfonic acid
CID 148597255
3-[5-(carboxymethyl)furan-2-yl]benzoic acid
CID 84756413
2-[5-(3-methylphenyl)furan-2-yl]acetic acid
CID 35754290
3-(2-iodopropan-2-yl)benzenesulfonic acid
CID 135172115
2-(5-ethylfuran-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 79093987

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylfuran-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(5-ethylfuran-2-yl)benzenesulfonic acid (CID 59935161) is 3-(5-ethylfuran-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(5-ethylfuran-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(5-ethylfuran-2-yl)benzenesulfonic acid is CCc1ccc(-c2cccc(S(=O)(=O)O)c2)o1.
What is the InChIKey of 3-(5-ethylfuran-2-yl)benzenesulfonic acid?
The InChIKey is HVAUOGTUYASQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-2-10-6-7-12(16-10)9-4-3-5-11(8-9)17(13,14)15/h3-8H,2H2,1H3,(H,13,14,15).
What are the key properties of 3-(5-ethylfuran-2-yl)benzenesulfonic acid?
3-(5-ethylfuran-2-yl)benzenesulfonic acid has a molecular weight of 252.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylfuran-2-yl)benzenesulfonic acid is sourced from PubChem (CID 59935161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).