3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid

C18H11NO6S — CID 169335630

IUPAC3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid
SMILESO=Cc1ccc(-c2ccc(S(=O)(=O)O)cc2-c2nc3ccccc3o2)o1
InChIInChI=1S/C18H11NO6S/c20-10-11-5-8-16(24-11)13-7-6-12(26(21,22)23)9-14(13)18-19-15-3-1-2-4-17(15)25-18/h1-10H,(H,21,22,23)
InChIKeyHXSXHHAMVICXKN-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.81
Rot. Bonds4

About 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid

3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid (PubChem CID 169335630) has the molecular formula C18H11NO6S and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid
PubChem CID169335630
Molecular FormulaC18H11NO6S
Molecular Weight369.35 g/mol
Exact Mass369.03
IUPAC Name3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid
SMILESO=Cc1ccc(-c2ccc(S(=O)(=O)O)cc2-c2nc3ccccc3o2)o1
InChIInChI=1S/C18H11NO6S/c20-10-11-5-8-16(24-11)13-7-6-12(26(21,22)23)9-14(13)18-19-15-3-1-2-4-17(15)25-18/h1-10H,(H,21,22,23)
InChIKeyHXSXHHAMVICXKN-UHFFFAOYSA-N
XLogP3.81
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid (CID 169335630) is 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid is O=Cc1ccc(-c2ccc(S(=O)(=O)O)cc2-c2nc3ccccc3o2)o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid?
The InChIKey is HXSXHHAMVICXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO6S/c20-10-11-5-8-16(24-11)13-7-6-12(26(21,22)23)9-14(13)18-19-15-3-1-2-4-17(15)25-18/h1-10H,(H,21,22,23).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid?
3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid has a molecular weight of 369.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid is sourced from PubChem (CID 169335630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).