2-ethanesulfonamido-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 244625
• Molecular Formular: C9H12ClNO5S2
• Molecular Mass: 313.77828
• Monoisotopic Mass: 312.98454217
• SMILES: S(=O)(=O)(c1c(NS(=O)(=O)CC)cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)NS(=O)(=O)CC)S(=O)(=O)Cl
• InChI: InChI=1S/C9H12ClNO5S2/c1-3-17(12,13)11-8-6-7(16-2)4-5-9(8)18(10,14)15/h4-6,11H,3H2,1-2H3
• InChIKey: QHPRMROJHPGXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethanesulfonamido-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-ethanesulfonamido-4-methoxybenzenesulfonyl chloride
• Synonyms: 2-ethanesulfonamido-4-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22628555
• PubChem SID: 164300535
• PubChem CID: 71757549

CALCULATED PROPERTIES

• Acid pKa: 6.7860785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6246564
• LogD (pH = 7.4): 0.10248812
• Log P: 0.64401394
• Molar Refractivity: 68.271 cm^3
• Polarizability: 28.078539 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.454

Product Information

• Purity: 95%