3,4-bis[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

• ChemBase ID: 162349
• Molecular Formular: C12H23NO5S4
• Molecular Mass: 389.57472
• Monoisotopic Mass: 389.04590684
• SMILES: C1(=C(C(N(C1(C)C)O)(C)C)CSS(=O)(=O)C)CSS(=O)(=O)C
• Canonical SMILES: ON1C(C)(C)C(=C(C1(C)C)CSS(=O)(=O)C)CSS(=O)(=O)C
• InChI: InChI=1S/C12H23NO5S4/c1-11(2)9(7-19-21(5,15)16)10(8-20-22(6,17)18)12(3,4)13(11)14/h14H,7-8H2,1-6H3
• InChIKey: IPKHEJLDAPALOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
• IUPAC Traditional name: 3,4-bis[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethylpyrrol-1-ol
• Synonyms: Thio-methanesulfonic Acid S,S'-[(Methylimino)diethylene] Ester; Bis-(2-methanethiosulfonatoethyl)methylamine

Database IDs

• CAS Number: 16216-82-3
• PubChem SID: 162256484
• PubChem CID: 15472765

CALCULATED PROPERTIES

• Acid pKa: 14.758265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.037336532
• LogD (pH = 7.4): -0.03733531
• Log P: -0.037335273
• Molar Refractivity: 93.5378 cm^3
• Polarizability: 38.71011 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow to Off-White Solid