4-tert-butyl-1-(3-sulfonatopropyl)pyridin-1-ium

• ChemBase ID: 154496
• Molecular Formular: C12H19NO3S
• Molecular Mass: 257.34916
• Monoisotopic Mass: 257.10856447
• SMILES: CC(C)(C)c1cc[n+](cc1)CCCS(=O)(=O)[O-]
• Canonical SMILES: CC(c1cc[n+](cc1)CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C12H19NO3S/c1-12(2,3)11-5-8-13(9-6-11)7-4-10-17(14,15)16/h5-6,8-9H,4,7,10H2,1-3H3
• InChIKey: QMGYGZCGWOKPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1-(3-sulfonatopropyl)pyridin-1-ium
• IUPAC Traditional name: 4-tert-butyl-1-(3-sulfonatopropyl)pyridin-1-ium
• Synonyms: NDSB-256-4T; SB256-4T; SN2564T; 3-(4-tert-Butyl-1-pyridinio)-1-propanesulfonate

Database IDs

• CAS Number: 570412-84-9
• MDL Number: MFCD06411435
• PubChem SID: 162248635
• PubChem CID: 16760575

CALCULATED PROPERTIES

• Acid pKa: -1.6548775
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.7388866
• LogD (pH = 7.4): -3.738887
• Log P: -2.5624883
• Molar Refractivity: 67.1524 cm^3
• Polarizability: 26.993694 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1%, clear, colorless

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C12H19NO3S