2-chloro-5-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228682
• Molecular Formular: C17H16ClNO5S
• Molecular Mass: 381.83064
• Monoisotopic Mass: 381.0437713
• SMILES: S(=O)(=O)(N(c1ccc(cc1)OC)CC=C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: C=CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C17H16ClNO5S/c1-3-10-19(12-4-6-13(24-2)7-5-12)25(22,23)14-8-9-16(18)15(11-14)17(20)21/h3-9,11H,1,10H2,2H3,(H,20,21)
• InChIKey: BZPCJEIKGXJCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 5-[Allyl-(4-methoxy-phenyl)-sulfamoyl]-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03478352
• PubChem SID: 164284592
• PubChem CID: 3463513

CALCULATED PROPERTIES

• Acid pKa: 2.7392159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8265684
• LogD (pH = 7.4): 0.02128274
• Log P: 3.5197933
• Molar Refractivity: 95.4738 cm^3
• Polarizability: 37.28203 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.658

Product Information

• Purity: 95%