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

• ChemBase ID: 79117
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1cccnc1Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1cccnc1Cl
• InChI: InChI=1S/C12H10ClNO3S/c1-9-4-6-10(7-5-9)18(15,16)17-11-3-2-8-14-12(11)13/h2-8H,1H3
• InChIKey: OROQKOBASGJYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177813
• PubChem SID: 162043880
• PubChem CID: 2774707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3100412
• LogD (pH = 7.4): 3.3100426
• Log P: 3.3100426
• Molar Refractivity: 69.6908 cm^3
• Polarizability: 27.593903 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true