3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride

• ChemBase ID: 308947
• Molecular Formular: C9H7ClN2O4S
• Molecular Mass: 274.68088
• Monoisotopic Mass: 273.98150539
• SMILES: n1(c(=O)c2c([nH]c1=O)ccc(S(=O)(=O)Cl)c2)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O4S/c1-12-8(13)6-4-5(17(10,15)16)2-3-7(6)11-9(12)14/h2-4H,1H3,(H,11,14)
• InChIKey: BQTOFEYWJPJCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride
• IUPAC Traditional name: 3-methyl-2,4-dioxo-1H-quinazoline-6-sulfonyl chloride
• Synonyms: 3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonyl chloride

Database IDs

• CAS Number: 1206117-96-5
• MDL Number: MFCD13704756

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5669254
• LogD (pH = 7.4): 1.5668288
• Log P: 1.5669267
• Molar Refractivity: 62.867 cm^3
• Polarizability: 23.589165 Å^3
• Polar Surface Area: 83.55 Å^2