4,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 246196
• Molecular Formular: C7H4Cl2N2O4S
• Molecular Mass: 283.08866
• Monoisotopic Mass: 281.92688298
• SMILES: S(=O)(=O)(c1c(c2c(oc(=O)[nH]2)cc1Cl)Cl)N
• Canonical SMILES: Clc1cc2oc(=O)[nH]c2c(c1S(=O)(=O)N)Cl
• InChI: InChI=1S/C7H4Cl2N2O4S/c8-2-1-3-5(11-7(12)15-3)4(9)6(2)16(10,13)14/h1H,(H,11,12)(H2,10,13,14)
• InChIKey: IKWXKELPJDFGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: 4,6-dichloro-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• Synonyms: 4,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide

Database IDs

• MDL Number: MFCD23144245
• PubChem SID: 164302106
• PubChem CID: 71757913

CALCULATED PROPERTIES

• Acid pKa: 7.999861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1445224
• LogD (pH = 7.4): 1.0587214
• Log P: 1.1457467
• Molar Refractivity: 58.0317 cm^3
• Polarizability: 22.798264 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%