4-cyclopropaneamido-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 244635
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(c1c(cc(NC(=O)C2CC2)cc1)OC)Cl
• Canonical SMILES: COc1cc(ccc1S(=O)(=O)Cl)NC(=O)C1CC1
• InChI: InChI=1S/C11H12ClNO4S/c1-17-9-6-8(13-11(14)7-2-3-7)4-5-10(9)18(12,15)16/h4-7H,2-3H2,1H3,(H,13,14)
• InChIKey: XNVKDKDKAYPBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050011
• PubChem SID: 164300545
• PubChem CID: 16777550

CALCULATED PROPERTIES

• Acid pKa: 12.863696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7793841
• LogD (pH = 7.4): 1.7793827
• Log P: 1.7793841
• Molar Refractivity: 68.9776 cm^3
• Polarizability: 26.840252 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.152

Product Information

• Purity: 95%