2-(2-ethoxyacetamido)-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 245585
• Molecular Formular: C11H14ClNO5S
• Molecular Mass: 307.75056
• Monoisotopic Mass: 307.02812123
• SMILES: S(=O)(=O)(c1c(NC(=O)COCC)cc(cc1)OC)Cl
• Canonical SMILES: CCOCC(=O)Nc1cc(OC)ccc1S(=O)(=O)Cl
• InChI: InChI=1S/C11H14ClNO5S/c1-3-18-7-11(14)13-9-6-8(17-2)4-5-10(9)19(12,15)16/h4-6H,3,7H2,1-2H3,(H,13,14)
• InChIKey: DSMRFMFJDXJDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyacetamido)-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(2-ethoxyacetamido)-4-methoxybenzenesulfonyl chloride
• Synonyms: 2-(2-ethoxyacetamido)-4-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD23144099
• PubChem SID: 164301495
• PubChem CID: 71757748

CALCULATED PROPERTIES

• Acid pKa: 10.953339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8322729
• LogD (pH = 7.4): 1.8321589
• Log P: 1.8322743
• Molar Refractivity: 72.7804 cm^3
• Polarizability: 28.29598 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.552

Product Information

• Purity: 95%