2-sulfonyl-3H-1,3-benzoxazole

C7H5NO3S — CID 22040917

IUPAC2-sulfonyl-3H-1,3-benzoxazole
SMILESO=S(=O)=c1[nH]c2ccccc2o1
InChIInChI=1S/C7H5NO3S/c9-12(10)7-8-5-3-1-2-4-6(5)11-7/h1-4,8H
InChIKeyOYXGBWWGGDTMJL-UHFFFAOYSA-N
MW183.19 g/mol
LogP1.17
Rot. Bonds

About 2-sulfonyl-3H-1,3-benzoxazole

2-sulfonyl-3H-1,3-benzoxazole (PubChem CID 22040917) has the molecular formula C7H5NO3S and a molecular weight of 183.19 g/mol. Its IUPAC name is 2-sulfonyl-3H-1,3-benzoxazole.

Molecular Properties

Compound Name2-sulfonyl-3H-1,3-benzoxazole
PubChem CID22040917
Molecular FormulaC7H5NO3S
Molecular Weight183.19 g/mol
Exact Mass183.00
IUPAC Name2-sulfonyl-3H-1,3-benzoxazole
SMILESO=S(=O)=c1[nH]c2ccccc2o1
InChIInChI=1S/C7H5NO3S/c9-12(10)7-8-5-3-1-2-4-6(5)11-7/h1-4,8H
InChIKeyOYXGBWWGGDTMJL-UHFFFAOYSA-N
XLogP1.17
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-sulfonyl-3H-1,3-benzoxazole 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-sulfonyl-3H-1,3-benzoxazole?
The IUPAC name of 2-sulfonyl-3H-1,3-benzoxazole (CID 22040917) is 2-sulfonyl-3H-1,3-benzoxazole.
What is the SMILES notation for 2-sulfonyl-3H-1,3-benzoxazole?
The canonical SMILES for 2-sulfonyl-3H-1,3-benzoxazole is O=S(=O)=c1[nH]c2ccccc2o1.
What is the InChIKey of 2-sulfonyl-3H-1,3-benzoxazole?
The InChIKey is OYXGBWWGGDTMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S/c9-12(10)7-8-5-3-1-2-4-6(5)11-7/h1-4,8H.
What are the key properties of 2-sulfonyl-3H-1,3-benzoxazole?
2-sulfonyl-3H-1,3-benzoxazole has a molecular weight of 183.19 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonyl-3H-1,3-benzoxazole is sourced from PubChem (CID 22040917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).