(2E)-3-({4-[(difluoromethyl)sulfanyl]phenyl}carbamoyl)prop-2-enoic acid

• ChemBase ID: 14127
• Molecular Formular: C11H9F2NO3S
• Molecular Mass: 273.2558664
• Monoisotopic Mass: 273.02712059
• SMILES: c1(ccc(cc1)SC(F)F)NC(=O)/C=C/C(=O)O
• Canonical SMILES: FC(Sc1ccc(cc1)NC(=O)/C=C/C(=O)O)F
• InChI: InChI=1S/C11H9F2NO3S/c12-11(13)18-8-3-1-7(2-4-8)14-9(15)5-6-10(16)17/h1-6,11H,(H,14,15)(H,16,17)/b6-5+
• InChIKey: UJTWYFFPMVLPAB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-({4-[(difluoromethyl)sulfanyl]phenyl}carbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-({4-[(difluoromethyl)sulfanyl]phenyl}carbamoyl)prop-2-enoic acid
• Synonyms: (2E)-4-({4-[(Difluoromethyl)sulfanyl]phenyl}amino) -4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD01848202
• PubChem SID: 160977434
• PubChem CID: 773399

CALCULATED PROPERTIES

• Acid pKa: 3.2122169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81534356
• LogD (pH = 7.4): -0.36211154
• Log P: 3.0811586
• Molar Refractivity: 65.821 cm^3
• Polarizability: 23.678934 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false