4-(trifluoromethyl)phenyl 5-chloro-4-nitrothiophene-2-sulfonate

• ChemBase ID: 95915
• Molecular Formular: C11H5ClF3NO5S2
• Molecular Mass: 387.7393096
• Monoisotopic Mass: 386.92497661
• SMILES: S(=O)(=O)(c1cc(c(s1)Cl)[N+](=O)[O-])Oc1ccc(cc1)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Cl)S(=O)(=O)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H5ClF3NO5S2/c12-10-8(16(17)18)5-9(22-10)23(19,20)21-7-3-1-6(2-4-7)11(13,14)15/h1-5H
• InChIKey: MYRRBYMNTCHGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)phenyl 5-chloro-4-nitrothiophene-2-sulfonate
• IUPAC Traditional name: 4-(trifluoromethyl)phenyl 5-chloro-4-nitrothiophene-2-sulfonate
• Synonyms: 4-(trifluoromethyl)phenyl 5-chloro-4-nitrothiophene-2-sulphonate

Database IDs

• MDL Number: MFCD00097213
• PubChem SID: 162082564
• PubChem CID: 2780635

CALCULATED PROPERTIES

• Acid pKa: 18.00648
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.724383
• LogD (pH = 7.4): 4.724383
• Log P: 4.724383
• Molar Refractivity: 74.4692 cm^3
• Polarizability: 29.024197 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true