2-chloropyridin-3-yl 3,5-dichlorobenzene-1-sulfonate

• ChemBase ID: 79116
• Molecular Formular: C11H6Cl3NO3S
• Molecular Mass: 338.59424
• Monoisotopic Mass: 336.9133971
• SMILES: S(=O)(=O)(c1cc(cc(c1)Cl)Cl)Oc1cccnc1Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)S(=O)(=O)Oc1cccnc1Cl
• InChI: InChI=1S/C11H6Cl3NO3S/c12-7-4-8(13)6-9(5-7)19(16,17)18-10-2-1-3-15-11(10)14/h1-6H
• InChIKey: XZYUFZLSRHUTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-3-yl 3,5-dichlorobenzene-1-sulfonate
• IUPAC Traditional name: 2-chloropyridin-3-yl 3,5-dichlorobenzenesulfonate
• Synonyms: 2-chloro-3-pyridyl 3,5-dichlorobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00113202
• PubChem SID: 162043879
• PubChem CID: 2774705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0047092
• LogD (pH = 7.4): 4.0047107
• Log P: 4.0047107
• Molar Refractivity: 74.2592 cm^3
• Polarizability: 29.735683 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true