2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 83564
• Molecular Formular: C22H17NO6S
• Molecular Mass: 423.43848
• Monoisotopic Mass: 423.07765827
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H17NO6S/c1-16-6-13-19(14-7-16)30(27,28)29-22-5-3-2-4-20(22)21(24)15-10-17-8-11-18(12-9-17)23(25)26/h2-15H,1H3
• InChIKey: UQWYBVGMKPXLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl 4-methylbenzenesulfonate
• Synonyms: 2-[3-(4-nitrophenyl)acryloyl]phenyl 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00102455
• PubChem SID: 162070681
• PubChem CID: 5709239

CALCULATED PROPERTIES

• Acid pKa: 15.611743
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.560557
• LogD (pH = 7.4): 5.560557
• Log P: 5.560557
• Molar Refractivity: 114.1253 cm^3
• Polarizability: 43.36372 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false