4-chloro-3-[phenyl(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228715
• Molecular Formular: C16H14ClNO4S
• Molecular Mass: 351.80466
• Monoisotopic Mass: 351.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1ccccc1)CC=C
• Canonical SMILES: C=CCN(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H14ClNO4S/c1-2-10-18(13-6-4-3-5-7-13)23(21,22)15-11-12(16(19)20)8-9-14(15)17/h2-9,11H,1,10H2,(H,19,20)
• InChIKey: HBIVUBPDBUIOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[phenyl(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[phenyl(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 3-(Allyl-phenyl-sulfamoyl)-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03651684
• PubChem SID: 164284625
• PubChem CID: 2363804

CALCULATED PROPERTIES

• Acid pKa: 3.7916107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9671658
• LogD (pH = 7.4): 0.41124943
• Log P: 3.6774645
• Molar Refractivity: 89.0106 cm^3
• Polarizability: 34.74563 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.935

Product Information

• Purity: 95%