methyl 3-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoate

• ChemBase ID: 230646
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: S(=O)(=O)(N(c1ccc(cc1)OC)CC=C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: C=CCN(S(=O)(=O)c1cccc(c1)C(=O)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C18H19NO5S/c1-4-12-19(15-8-10-16(23-2)11-9-15)25(21,22)17-7-5-6-14(13-17)18(20)24-3/h4-11,13H,1,12H2,2-3H3
• InChIKey: AIFJGXUHGUCVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoate
• IUPAC Traditional name: methyl 3-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoate
• Synonyms: 3-[Allyl-(4-methoxy-phenyl)-sulfamoyl]-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD02720547
• PubChem SID: 164286556
• PubChem CID: 2380148

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2616427
• LogD (pH = 7.4): 3.2616427
• Log P: 3.2616427
• Molar Refractivity: 95.4381 cm^3
• Polarizability: 37.423946 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.562

Product Information

• Purity: 95%