2-[(6-chloropyridin-2-yl)sulfonyl]ethyl 3-chlorobenzoate

• ChemBase ID: 79289
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1cccc(n1)Cl)CCOC(=O)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)OCCS(=O)(=O)c1cccc(n1)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c15-11-4-1-3-10(9-11)14(18)21-7-8-22(19,20)13-6-2-5-12(16)17-13/h1-6,9H,7-8H2
• InChIKey: TVVPUCOBSWCTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyridin-2-yl)sulfonyl]ethyl 3-chlorobenzoate
• IUPAC Traditional name: 2-(6-chloropyridin-2-ylsulfonyl)ethyl 3-chlorobenzoate
• Synonyms: 2-[(6-chloro-2-pyridyl)sulphonyl]ethyl 3-chlorobenzoate

Database IDs

• MDL Number: MFCD00098489
• PubChem SID: 162044052
• PubChem CID: 2774935

CALCULATED PROPERTIES

• Acid pKa: 18.039888
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.575993
• LogD (pH = 7.4): 3.575993
• Log P: 3.575993
• Molar Refractivity: 84.5068 cm^3
• Polarizability: 33.37664 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true