5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

• ChemBase ID: 275350
• Molecular Formular: C7H3Cl2NO4S
• Molecular Mass: 268.07402
• Monoisotopic Mass: 266.91598394
• SMILES: S(=O)(=O)(c1cc2c([nH]c(=O)o2)cc1Cl)Cl
• Canonical SMILES: Clc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2NO4S/c8-3-1-4-5(14-7(11)10-4)2-6(3)15(9,12)13/h1-2H,(H,10,11)
• InChIKey: BILROERYVIUOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
• Synonyms: 5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD12174751
• PubChem SID: 164331260
• PubChem CID: 79853

CALCULATED PROPERTIES

• Acid pKa: 9.146422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8818812
• LogD (pH = 7.4): 1.8746443
• Log P: 1.8819743
• Molar Refractivity: 55.2632 cm^3
• Polarizability: 21.587646 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%