(2E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid

• ChemBase ID: 239203
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(C)(C)C)/C=C/C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-14(2,3)15-21(18,19)12-9-10(6-8-13(16)17)5-7-11(12)20-4/h5-9,15H,1-4H3,(H,16,17)/b8-6+
• InChIKey: YFIGYXORZPWDMZ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
• Synonyms: (2E)-3-{3-[(tert-butylamino)sulfonyl]-4-methoxyphenyl}acrylic acid

Database IDs

• MDL Number: MFCD06356035
• PubChem SID: 164295113
• PubChem CID: 2493133

CALCULATED PROPERTIES

• Acid pKa: 3.137913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47334248
• LogD (pH = 7.4): -1.596261
• Log P: 1.8620815
• Molar Refractivity: 80.3833 cm^3
• Polarizability: 31.410536 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%