3,5-dichlorophenyl 5-chloro-4-nitrothiophene-2-sulfonate

• ChemBase ID: 82695
• Molecular Formular: C10H4Cl3NO5S2
• Molecular Mass: 388.63146
• Monoisotopic Mass: 386.85964727
• SMILES: S(=O)(=O)(c1cc(c(s1)Cl)[N+](=O)[O-])Oc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)OS(=O)(=O)c1sc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H4Cl3NO5S2/c11-5-1-6(12)3-7(2-5)19-21(17,18)9-4-8(14(15)16)10(13)20-9/h1-4H
• InChIKey: ATHBJOZUHBRAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorophenyl 5-chloro-4-nitrothiophene-2-sulfonate
• IUPAC Traditional name: 3,5-dichlorophenyl 5-chloro-4-nitrothiophene-2-sulfonate
• Synonyms: 3,5-dichlorophenyl 5-chloro-4-nitrothiophene-2-sulphonate

Database IDs

• MDL Number: MFCD00096619
• PubChem SID: 162069814
• PubChem CID: 2778964

CALCULATED PROPERTIES

• Acid pKa: 18.006021
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0546236
• LogD (pH = 7.4): 5.0546236
• Log P: 5.0546236
• Molar Refractivity: 78.1051 cm^3
• Polarizability: 31.504608 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false