potassium 2-[(carbamoylmethyl)amino]ethane-1-sulfonate

• ChemBase ID: 295363
• Molecular Formular: C4H9KN2O4S
• Molecular Mass: 220.28856
• Monoisotopic Mass: 219.99200946
• SMILES: C(CS(=O)(=O)[O-])NCC(=O)N.[K+]
• Canonical SMILES: NC(=O)CNCCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C4H10N2O4S.K/c5-4(7)3-6-1-2-11(8,9)10;/h6H,1-3H2,(H2,5,7)(H,8,9,10);/q;+1/p-1
• InChIKey: QQBLADWWPRIHKT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(carbamoylmethyl)amino]ethane-1-sulfonate
• IUPAC Traditional name: potassium 2-[(carbamoylmethyl)amino]ethanesulfonate
• Synonyms: N-(2-Acetamido)-2-aminoethanesulfonic acid potassium salt; ACES potassium salt; N-(2-乙酰氨基)-2氨基乙磺酸钾盐

Database IDs

• MDL Number: MFCD00065382
• PubChem SID: 180680894
• PubChem CID: 43835308

CALCULATED PROPERTIES

• Acid pKa: -1.6206563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.721211
• LogD (pH = 7.4): -3.807757
• Log P: -3.7199817
• Molar Refractivity: 36.1648 cm^3
• Polarizability: 15.568608 Å^3
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%