3-carbamoyl-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 256032
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1cc(C(=O)N)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1C(=O)N)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: KGQMQWVIFWNFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-carbamoyl-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-(aminocarbonyl)-4-methoxybenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09048171
• PubChem SID: 164311942
• PubChem CID: 12694829

CALCULATED PROPERTIES

• Acid pKa: 12.680266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6125179
• LogD (pH = 7.4): 0.6125199
• Log P: 0.6125179
• Molar Refractivity: 55.7938 cm^3
• Polarizability: 21.900938 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -1.206

Product Information

• Purity: 95%