4-methoxy-3-(propanamidomethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 242464
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)CNC(=O)CC)Cl
• Canonical SMILES: CCC(=O)NCc1cc(ccc1OC)S(=O)(=O)Cl
• InChI: InChI=1S/C11H14ClNO4S/c1-3-11(14)13-7-8-6-9(18(12,15)16)4-5-10(8)17-2/h4-6H,3,7H2,1-2H3,(H,13,14)
• InChIKey: AMGXQCTXHYOHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(propanamidomethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-3-(propanamidomethyl)benzenesulfonyl chloride
• Synonyms: 4-methoxy-3-(propanamidomethyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09817007
• PubChem SID: 164298374
• PubChem CID: 20119379

CALCULATED PROPERTIES

• Acid pKa: 13.688454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4070283
• LogD (pH = 7.4): 1.4070283
• Log P: 1.4070284
• Molar Refractivity: 69.2595 cm^3
• Polarizability: 27.550173 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.574

Product Information

• Purity: 95%