4-oxo-3,4-dihydroquinazoline-6-sulfonyl chloride

• ChemBase ID: 275968
• Molecular Formular: C8H5ClN2O3S
• Molecular Mass: 244.6549
• Monoisotopic Mass: 243.97094071
• SMILES: S(=O)(=O)(c1cc2c(=O)[nH]cnc2cc1)Cl
• Canonical SMILES: O=c1[nH]cnc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClN2O3S/c9-15(13,14)5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
• InChIKey: OVVWJBGQGDOQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydroquinazoline-6-sulfonyl chloride
• IUPAC Traditional name: 4-oxo-3H-quinazoline-6-sulfonyl chloride
• Synonyms: 4-oxo-3,4-dihydroquinazoline-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD14703610
• PubChem SID: 164331878
• PubChem CID: 13044646

CALCULATED PROPERTIES

• Acid pKa: 10.128493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6710037
• LogD (pH = 7.4): 0.6703275
• Log P: 0.6710448
• Molar Refractivity: 57.0936 cm^3
• Polarizability: 21.197056 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.667

Product Information

• Purity: 95%