3-{[2-chloro-4-(fluorosulfonyl)phenyl]carbamoyl}prop-2-enoic acid

• ChemBase ID: 96057
• Molecular Formular: C10H7ClFNO5S
• Molecular Mass: 307.6826832
• Monoisotopic Mass: 306.97174923
• SMILES: S(=O)(=O)(c1ccc(c(c1)Cl)NC(=O)/C=C/C(=O)O)F
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)S(=O)(=O)F)/C=C/C(=O)O
• InChI: InChI=1S/C10H7ClFNO5S/c11-7-5-6(19(12,17)18)1-2-8(7)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)
• InChIKey: SDDMYSXLKQAMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-chloro-4-(fluorosulfonyl)phenyl]carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{[2-chloro-4-(fluorosulfonyl)phenyl]carbamoyl}prop-2-enoic acid
• Synonyms: 4-(2-chloro-4-fluorosulphonylanilino)-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD00098635
• PubChem SID: 162082706
• PubChem CID: 5709313

CALCULATED PROPERTIES

• Acid pKa: 2.2425935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4155647
• LogD (pH = 7.4): -1.86322
• Log P: 1.656146
• Molar Refractivity: 67.2483 cm^3
• Polarizability: 25.287119 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true