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

• ChemBase ID: 244575
• Molecular Formular: C9H12ClNO5S2
• Molecular Mass: 313.77828
• Monoisotopic Mass: 312.98454217
• SMILES: S(=O)(=O)(c1c(cc(NS(=O)(=O)CC)cc1)OC)Cl
• Canonical SMILES: COc1cc(ccc1S(=O)(=O)Cl)NS(=O)(=O)CC
• InChI: InChI=1S/C9H12ClNO5S2/c1-3-17(12,13)11-7-4-5-9(18(10,14)15)8(6-7)16-2/h4-6,11H,3H2,1-2H3
• InChIKey: UBCGHZPMTDWKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807649
• PubChem SID: 164300485
• PubChem CID: 20112768

CALCULATED PROPERTIES

• Acid pKa: 7.715913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64168143
• LogD (pH = 7.4): 0.4961203
• Log P: 0.64401394
• Molar Refractivity: 68.271 cm^3
• Polarizability: 28.079193 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%