2-(1H-pyrrol-1-yl)ethyl methanesulfonate

• ChemBase ID: 116451
• Molecular Formular: C7H11NO3S
• Molecular Mass: 189.23214
• Monoisotopic Mass: 189.04596422
• SMILES: S(=O)(=O)(OCCn1cccc1)C
• Canonical SMILES: CS(=O)(=O)OCCn1cccc1
• InChI: InChI=1S/C7H11NO3S/c1-12(9,10)11-7-6-8-4-2-3-5-8/h2-5H,6-7H2,1H3
• InChIKey: ATUCHYLEHNGRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)ethyl methanesulfonate
• IUPAC Traditional name: 2-(pyrrol-1-yl)ethyl methanesulfonate
• Synonyms: 2-(1H-pyrrol-1-yl)ethyl methanesulfonate

Database IDs

• MDL Number: MFCD16653007
• PubChem SID: 162101556
• PubChem CID: 13077377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5228682
• LogD (pH = 7.4): 0.5228682
• Log P: 0.5228682
• Molar Refractivity: 44.7583 cm^3
• Polarizability: 18.483118 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.533

Product Information

• Purity: 95+%