3-[(2-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228683
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)CC=C)c1cc(C(=O)O)ccc1
• Canonical SMILES: C=CCN(S(=O)(=O)c1cccc(c1)C(=O)O)c1ccccc1OC
• InChI: InChI=1S/C17H17NO5S/c1-3-11-18(15-9-4-5-10-16(15)23-2)24(21,22)14-8-6-7-13(12-14)17(19)20/h3-10,12H,1,11H2,2H3,(H,19,20)
• InChIKey: YOWAKVHAWVVKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 3-[Allyl-(2-methoxy-phenyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03478289
• PubChem SID: 164284593
• PubChem CID: 5181503

CALCULATED PROPERTIES

• Acid pKa: 3.7425456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1580483
• LogD (pH = 7.4): -0.37208015
• Log P: 2.9157486
• Molar Refractivity: 90.669 cm^3
• Polarizability: 35.34337 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.441

Product Information

• Purity: 95%