2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252040
• Molecular Formular: C9H8FNO4S
• Molecular Mass: 245.2275232
• Monoisotopic Mass: 245.01580696
• SMILES: c1(=O)n(c2c(o1)cccc2)CCS(=O)(=O)F
• Canonical SMILES: O=c1oc2c(n1CCS(=O)(=O)F)cccc2
• InChI: InChI=1S/C9H8FNO4S/c10-16(13,14)6-5-11-7-3-1-2-4-8(7)15-9(11)12/h1-4H,5-6H2
• InChIKey: HNFBNDGFOXBCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(2-oxo-1,3-benzoxazol-3-yl)ethanesulfonyl fluoride
• Synonyms: 2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD07850232
• PubChem SID: 164307950
• PubChem CID: 16227077

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69379044
• LogD (pH = 7.4): 0.69379044
• Log P: 0.69379044
• Molar Refractivity: 53.0031 cm^3
• Polarizability: 21.117682 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.118

Product Information

• Purity: 95%