2-chloropyridin-3-yl 4-chlorobenzene-1-sulfonate

• ChemBase ID: 79115
• Molecular Formular: C11H7Cl2NO3S
• Molecular Mass: 304.14918
• Monoisotopic Mass: 302.95236945
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Oc1cccnc1Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Oc1cccnc1Cl
• InChI: InChI=1S/C11H7Cl2NO3S/c12-8-3-5-9(6-4-8)18(15,16)17-10-2-1-7-14-11(10)13/h1-7H
• InChIKey: PRQKIXNGZJYLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-3-yl 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: 2-chloropyridin-3-yl 4-chlorobenzenesulfonate
• Synonyms: 2-chloro-3-pyridyl 4-chlorobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00177812
• PubChem SID: 162043878
• PubChem CID: 2774704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4006646
• LogD (pH = 7.4): 3.4006658
• Log P: 3.4006658
• Molar Refractivity: 69.4544 cm^3
• Polarizability: 27.78051 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true