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

• ChemBase ID: 116189
• Molecular Formular: C7H4ClNO4S
• Molecular Mass: 233.62896
• Monoisotopic Mass: 232.95495629
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)oc2cc1)Cl
• Canonical SMILES: O=c1oc2c([nH]1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-6-5(3-4)9-7(10)13-6/h1-3H,(H,9,10)
• InChIKey: SPGGKDKJSMZXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78633-41-7
• MDL Number: MFCD20502463; MFCD04629624
• PubChem SID: 162101171
• PubChem CID: 5107206

CALCULATED PROPERTIES

• Acid pKa: 9.305049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.277865
• LogD (pH = 7.4): 1.2728279
• Log P: 1.2779297
• Molar Refractivity: 50.4584 cm^3
• Polarizability: 19.576853 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.354

Product Information

• Purity: 95+%