5,7-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

• ChemBase ID: 246195
• Molecular Formular: C7H2Cl3NO4S
• Molecular Mass: 302.51908
• Monoisotopic Mass: 300.87701159
• SMILES: S(=O)(=O)(c1c(c2c([nH]c(=O)o2)cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc2[nH]c(=O)oc2c(c1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H2Cl3NO4S/c8-2-1-3-5(15-7(12)11-3)4(9)6(2)16(10,13)14/h1H,(H,11,12)
• InChIKey: HNNCHNVUUDXNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
• IUPAC Traditional name: 5,7-dichloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
• Synonyms: 5,7-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD23144244
• PubChem SID: 164302105
• PubChem CID: 71757912

CALCULATED PROPERTIES

• Acid pKa: 9.094749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.485914
• LogD (pH = 7.4): 2.4777725
• Log P: 2.486019
• Molar Refractivity: 60.068 cm^3
• Polarizability: 23.632725 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%