5-phenyl-1,3-oxazole-2-sulfonic acid

C9H7NO4S — CID 154638210

IUPAC5-phenyl-1,3-oxazole-2-sulfonic acid
SMILESO=S(=O)(O)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C9H7NO4S/c11-15(12,13)9-10-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
InChIKeyJTKWWTZEQRHWIR-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.59
Rot. Bonds2

About 5-phenyl-1,3-oxazole-2-sulfonic acid

5-phenyl-1,3-oxazole-2-sulfonic acid (PubChem CID 154638210) has the molecular formula C9H7NO4S and a molecular weight of 225.23 g/mol. Its IUPAC name is 5-phenyl-1,3-oxazole-2-sulfonic acid.

Molecular Properties

Compound Name5-phenyl-1,3-oxazole-2-sulfonic acid
PubChem CID154638210
Molecular FormulaC9H7NO4S
Molecular Weight225.23 g/mol
Exact Mass225.01
IUPAC Name5-phenyl-1,3-oxazole-2-sulfonic acid
SMILESO=S(=O)(O)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C9H7NO4S/c11-15(12,13)9-10-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
InChIKeyJTKWWTZEQRHWIR-UHFFFAOYSA-N
XLogP1.59
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-(5-phenyl-1,3-oxazol-2-yl)ethanone
CID 83389105
sodium 5-phenyl-1,3-oxazole-2-carboxylate
CID 71755872
5-phenyl-1,3-oxazole-2-carbaldehyde
CID 13352176
(5-phenyl-1,3-oxazol-2-yl)urea
CID 150463239
5-(3-fluorophenyl)-2-methylsulfonyl-1,3-oxazole
CID 141303164
1-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 10943870
2-(5-phenyl-1,3-oxazole-2-carbonyl)benzoic acid
CID 134122364
5-(4-phenylphenyl)-1,3-oxazol-2-amine
CID 82291590
benzene;1,3-oxazole-2-sulfonic acid
CID 175144268
2-methoxy-5-phenyl-1,3-oxazole
CID 69332700
2-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 57371463
2-[(2-chlorophenyl)sulfonylmethyl]-5-phenyl-1,3-oxazole
CID 49294999

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,3-oxazole-2-sulfonic acid?
The IUPAC name of 5-phenyl-1,3-oxazole-2-sulfonic acid (CID 154638210) is 5-phenyl-1,3-oxazole-2-sulfonic acid.
What is the SMILES notation for 5-phenyl-1,3-oxazole-2-sulfonic acid?
The canonical SMILES for 5-phenyl-1,3-oxazole-2-sulfonic acid is O=S(=O)(O)c1ncc(-c2ccccc2)o1.
What is the InChIKey of 5-phenyl-1,3-oxazole-2-sulfonic acid?
The InChIKey is JTKWWTZEQRHWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c11-15(12,13)9-10-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13).
What are the key properties of 5-phenyl-1,3-oxazole-2-sulfonic acid?
5-phenyl-1,3-oxazole-2-sulfonic acid has a molecular weight of 225.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,3-oxazole-2-sulfonic acid is sourced from PubChem (CID 154638210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).