2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 251918
• Molecular Formular: C10H9FN2O3S
• Molecular Mass: 256.2534632
• Monoisotopic Mass: 256.03179138
• SMILES: c1(=O)n(cnc2c1cccc2)CCS(=O)(=O)F
• Canonical SMILES: O=c1n(cnc2c1cccc2)CCS(=O)(=O)F
• InChI: InChI=1S/C10H9FN2O3S/c11-17(15,16)6-5-13-7-12-9-4-2-1-3-8(9)10(13)14/h1-4,7H,5-6H2
• InChIKey: UPXFUDMPGUKCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)ethanesulfonyl fluoride
• Synonyms: 2-(4-oxoquinazolin-3(4H)-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD08444187
• PubChem SID: 164307828
• PubChem CID: 16227045

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4456256
• LogD (pH = 7.4): 0.4465044
• Log P: 0.44651562
• Molar Refractivity: 61.4191 cm^3
• Polarizability: 22.74089 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.621

Product Information

• Purity: 95%