2-[2-(3-chlorobenzoyloxy)ethanesulfonyl]pyridin-1-ium-1-olate

• ChemBase ID: 79297
• Molecular Formular: C14H12ClNO5S
• Molecular Mass: 341.76678
• Monoisotopic Mass: 341.01247117
• SMILES: S(=O)(=O)(c1cccc[n+]1[O-])CCOC(=O)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)OCCS(=O)(=O)c1cccc[n+]1[O-]
• InChI: InChI=1S/C14H12ClNO5S/c15-12-5-3-4-11(10-12)14(17)21-8-9-22(19,20)13-6-1-2-7-16(13)18/h1-7,10H,8-9H2
• InChIKey: ZTBOUEVWMIBDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-chlorobenzoyloxy)ethanesulfonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[2-(3-chlorobenzoyloxy)ethanesulfonyl]pyridin-1-ium-1-olate
• Synonyms: 2-({2-[(3-chlorobenzoyl)oxy]ethyl}sulphonyl)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00828970
• PubChem SID: 162044060
• PubChem CID: 2774942

CALCULATED PROPERTIES

• Acid pKa: 17.929888
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5040348
• LogD (pH = 7.4): 1.5040348
• Log P: 1.5040348
• Molar Refractivity: 81.2385 cm^3
• Polarizability: 31.90273 Å^3
• Polar Surface Area: 85.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true