3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid

C21H20O5S2 — CID 169334922

IUPAC3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2-c2ccc(C=O)o2)cc1
InChIInChI=1S/C21H20O5S2/c1-21(2,3)14-4-7-16(8-5-14)27-20-12-17(28(23,24)25)9-10-18(20)19-11-6-15(13-22)26-19/h4-13H,1-3H3,(H,23,24,25)
InChIKeyXPJYIIJJKKNITH-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.45
Rot. Bonds5

About 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid

3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid (PubChem CID 169334922) has the molecular formula C21H20O5S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid
PubChem CID169334922
Molecular FormulaC21H20O5S2
Molecular Weight416.52 g/mol
Exact Mass416.08
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2-c2ccc(C=O)o2)cc1
InChIInChI=1S/C21H20O5S2/c1-21(2,3)14-4-7-16(8-5-14)27-20-12-17(28(23,24)25)9-10-18(20)19-11-6-15(13-22)26-19/h4-13H,1-3H3,(H,23,24,25)
InChIKeyXPJYIIJJKKNITH-UHFFFAOYSA-N
XLogP5.45
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 124926997
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
5-(4-tert-butylphenyl)furan-2-carbaldehyde
CID 22566716
4-(5-formylfuran-2-yl)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 169331896
3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169335630
5-(2-fluoro-4-methylsulfonylphenyl)furan-2-carbaldehyde
CID 169332145
5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 169336019
2-(5-formylfuran-2-yl)-4-methoxybenzenesulfonic acid
CID 169334858
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 169330236
5-(2-hydroxy-4,5-dimethylphenyl)furan-2-carbaldehyde
CID 169333294
5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169334807
5-(2,4,5-trimethylphenyl)furan-2-carbaldehyde
CID 106886507

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid (CID 169334922) is 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid is CC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2-c2ccc(C=O)o2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid?
The InChIKey is XPJYIIJJKKNITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S2/c1-21(2,3)14-4-7-16(8-5-14)27-20-12-17(28(23,24)25)9-10-18(20)19-11-6-15(13-22)26-19/h4-13H,1-3H3,(H,23,24,25).
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid?
3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid has a molecular weight of 416.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-4-(5-formylfuran-2-yl)benzenesulfonic acid is sourced from PubChem (CID 169334922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).