6-formyl-1,3-benzoxazole-2-sulfonyl chloride

C8H4ClNO4S — CID 131279799

IUPAC6-formyl-1,3-benzoxazole-2-sulfonyl chloride
SMILESO=Cc1ccc2nc(S(=O)(=O)Cl)oc2c1
InChIInChI=1S/C8H4ClNO4S/c9-15(12,13)8-10-6-2-1-5(4-11)3-7(6)14-8/h1-4H
InChIKeyODYAFDSBFMRMRW-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.57
Rot. Bonds2

About 6-formyl-1,3-benzoxazole-2-sulfonyl chloride

6-formyl-1,3-benzoxazole-2-sulfonyl chloride (PubChem CID 131279799) has the molecular formula C8H4ClNO4S and a molecular weight of 245.64 g/mol. Its IUPAC name is 6-formyl-1,3-benzoxazole-2-sulfonyl chloride.

Molecular Properties

Compound Name6-formyl-1,3-benzoxazole-2-sulfonyl chloride
PubChem CID131279799
Molecular FormulaC8H4ClNO4S
Molecular Weight245.64 g/mol
Exact Mass244.95
IUPAC Name6-formyl-1,3-benzoxazole-2-sulfonyl chloride
SMILESO=Cc1ccc2nc(S(=O)(=O)Cl)oc2c1
InChIInChI=1S/C8H4ClNO4S/c9-15(12,13)8-10-6-2-1-5(4-11)3-7(6)14-8/h1-4H
InChIKeyODYAFDSBFMRMRW-UHFFFAOYSA-N
XLogP1.57
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-formyl-1,3-benzoxazole-2-sulfonyl chloride 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 6-formyl-1,3-benzoxazole-2-sulfonyl chloride?
The IUPAC name of 6-formyl-1,3-benzoxazole-2-sulfonyl chloride (CID 131279799) is 6-formyl-1,3-benzoxazole-2-sulfonyl chloride.
What is the SMILES notation for 6-formyl-1,3-benzoxazole-2-sulfonyl chloride?
The canonical SMILES for 6-formyl-1,3-benzoxazole-2-sulfonyl chloride is O=Cc1ccc2nc(S(=O)(=O)Cl)oc2c1.
What is the InChIKey of 6-formyl-1,3-benzoxazole-2-sulfonyl chloride?
The InChIKey is ODYAFDSBFMRMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO4S/c9-15(12,13)8-10-6-2-1-5(4-11)3-7(6)14-8/h1-4H.
What are the key properties of 6-formyl-1,3-benzoxazole-2-sulfonyl chloride?
6-formyl-1,3-benzoxazole-2-sulfonyl chloride has a molecular weight of 245.64 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-1,3-benzoxazole-2-sulfonyl chloride is sourced from PubChem (CID 131279799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).