2-(pyridin-3-ylmethanesulfonyl)acetic acid hydrochloride

• ChemBase ID: 257536
• Molecular Formular: C8H10ClNO4S
• Molecular Mass: 251.6873
• Monoisotopic Mass: 251.00190649
• SMILES: S(=O)(=O)(CC(=O)O)Cc1cnccc1.Cl
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1cccnc1.Cl
• InChI: InChI=1S/C8H9NO4S.ClH/c10-8(11)6-14(12,13)5-7-2-1-3-9-4-7;/h1-4H,5-6H2,(H,10,11);1H
• InChIKey: JZPMQTCSVSOWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylmethanesulfonyl)acetic acid hydrochloride
• IUPAC Traditional name: pyridin-3-ylmethanesulfonylacetic acid hydrochloride
• Synonyms: [(pyridin-3-ylmethyl)sulfonyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD11505480
• PubChem SID: 164313446
• PubChem CID: 43810707

CALCULATED PROPERTIES

• Acid pKa: 3.0367248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.583376
• LogD (pH = 7.4): -4.0161915
• Log P: -1.8624096
• Molar Refractivity: 48.7413 cm^3
• Polarizability: 19.764202 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.964

Product Information

• Purity: 95%