2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride

• ChemBase ID: 90718
• Molecular Formular: C11H11Cl2NO3S
• Molecular Mass: 308.18094
• Monoisotopic Mass: 306.98366958
• SMILES: o1c2c(c(ccc2nc1C(C)(C)C)Cl)S(=O)(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1S(=O)(=O)Cl)oc(n2)C(C)(C)C
• InChI: InChI=1S/C11H11Cl2NO3S/c1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16/h4-5H,1-3H3
• InChIKey: FOWBGGZXVDIAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride
• IUPAC Traditional name: 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride
• Synonyms: 2-(tert-Butyl)-6-chloro-7-(chlorosulphonyl)-1,3-benzoxazole; 2-(tert-Butyl)-6-chloro-1,3-benzoxazole-7-sulphonyl chloride

Database IDs

• CAS Number: 361392-60-1
• PubChem SID: 162077459
• PubChem CID: 23447791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.792814
• LogD (pH = 7.4): 3.7928143
• Log P: 3.7928143
• Molar Refractivity: 69.8652 cm^3
• Polarizability: 29.13197 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon