(2E)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 246354
• Molecular Formular: C13H11NO5S
• Molecular Mass: 293.29514
• Monoisotopic Mass: 293.03579346
• SMILES: S(=O)(=O)(c1ccc(c2oc(cc2)/C=C/C(=O)O)cc1)N
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H11NO5S/c14-20(17,18)11-5-1-9(2-6-11)12-7-3-10(19-12)4-8-13(15)16/h1-8H,(H,15,16)(H2,14,17,18)/b8-4+
• InChIKey: NJCUFFUYNUDDFT-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-{5-[4-(aminosulfonyl)phenyl]-2-furyl}acrylic acid

Database IDs

• MDL Number: MFCD06205573
• PubChem SID: 164302264
• PubChem CID: 6235463

CALCULATED PROPERTIES

• Acid pKa: 3.5984175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5273051
• LogD (pH = 7.4): -1.9748809
• Log P: 1.3695902
• Molar Refractivity: 72.6224 cm^3
• Polarizability: 29.31723 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%