4-(2-sulfonatoethyl)morpholin-4-ium

• ChemBase ID: 3458
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: [O-]S(=O)(=O)CC[NH+]1CCOCC1
• Canonical SMILES: [O-]S(=O)(=O)CC[NH+]1CCOCC1
• InChI: InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
• InChIKey: SXGZJKUKBWWHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-sulfonatoethyl)morpholin-4-ium
• IUPAC Traditional name: C6H13NO4S
• Synonyms: 2-(N-Morpholino)-Ethanesulfonic Acid

Database IDs

• PubChem SID: 46507795; 160966897
• PubChem CID: 4478249

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.5187938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5209346
• LogD (pH = 7.4): -3.1313899
• Log P: -2.4859738
• Molar Refractivity: 53.6441 cm^3
• Polarizability: 17.874899 Å^3
• Polar Surface Area: 70.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.87
• LOG S: -1.74
• Solubility (Water): 4.58e+00 g/l

DETAILS

DrugBank - DB03814

Drug information: experimental