2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid

C13H11NO4S — CID 88746436

IUPAC2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid
SMILESO=S(=O)(O)C1(c2ccccc2)Nc2ccccc2O1
InChIInChI=1S/C13H11NO4S/c15-19(16,17)13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)18-13/h1-9,14H,(H,15,16,17)
InChIKeySCHJIRJJOJMCRZ-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.19
Rot. Bonds2

About 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid

2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid (PubChem CID 88746436) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid.

Molecular Properties

Compound Name2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid
PubChem CID88746436
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid
SMILESO=S(=O)(O)C1(c2ccccc2)Nc2ccccc2O1
InChIInChI=1S/C13H11NO4S/c15-19(16,17)13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)18-13/h1-9,14H,(H,15,16,17)
InChIKeySCHJIRJJOJMCRZ-UHFFFAOYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid?
The IUPAC name of 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid (CID 88746436) is 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid.
What is the SMILES notation for 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid?
The canonical SMILES for 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid is O=S(=O)(O)C1(c2ccccc2)Nc2ccccc2O1.
What is the InChIKey of 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid?
The InChIKey is SCHJIRJJOJMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c15-19(16,17)13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)18-13/h1-9,14H,(H,15,16,17).
What are the key properties of 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid?
2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid has a molecular weight of 277.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3H-1,3-benzoxazole-2-sulfonic acid is sourced from PubChem (CID 88746436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).