methyl 2-(6-chloropyridine-3-sulfonamido)acetate

• ChemBase ID: 260110
• Molecular Formular: C8H9ClN2O4S
• Molecular Mass: 264.68606
• Monoisotopic Mass: 263.99715546
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NCC(=O)OC
• Canonical SMILES: COC(=O)CNS(=O)(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C8H9ClN2O4S/c1-15-8(12)5-11-16(13,14)6-2-3-7(9)10-4-6/h2-4,11H,5H2,1H3
• InChIKey: ZCSMHBVQJYENLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-chloropyridine-3-sulfonamido)acetate
• IUPAC Traditional name: methyl 2-(6-chloropyridine-3-sulfonamido)acetate
• Synonyms: methyl 2-[(6-chloropyridine-3-)sulfonamido]acetate

Database IDs

• MDL Number: MFCD09807245
• PubChem SID: 164316020
• PubChem CID: 20119410

CALCULATED PROPERTIES

• Acid pKa: 8.976451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03325101
• LogD (pH = 7.4): 0.02332406
• Log P: 0.033379443
• Molar Refractivity: 57.6755 cm^3
• Polarizability: 23.16347 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%