4-(pyridin-3-ylmethanesulfonyl)benzoic acid

• ChemBase ID: 257588
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)Cc1cnccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Cc1cccnc1
• InChI: InChI=1S/C13H11NO4S/c15-13(16)11-3-5-12(6-4-11)19(17,18)9-10-2-1-7-14-8-10/h1-8H,9H2,(H,15,16)
• InChIKey: FDCNDSBUOUHDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-ylmethanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(pyridin-3-ylmethanesulfonyl)benzoic acid
• Synonyms: 4-[(pyridin-3-ylmethyl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09928320
• PubChem SID: 164313498
• PubChem CID: 24690170

CALCULATED PROPERTIES

• Molar Refractivity: 69.6905 cm^3
• Polarizability: 27.367548 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5160077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5812635
• LogD (pH = 7.4): -2.1036415
• Log P: 0.11898441

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%