2-amino-N-(propan-2-yl)ethane-1-sulfonamide; oxalic acid

• ChemBase ID: 120730
• Molecular Formular: C7H16N2O6S
• Molecular Mass: 256.27674
• Monoisotopic Mass: 256.07290724
• SMILES: S(=O)(=O)(NC(C)C)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)NC(C)C
• InChI: InChI=1S/C5H14N2O2S.C2H2O4/c1-5(2)7-10(8,9)4-3-6;3-1(4)2(5)6/h5,7H,3-4,6H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: JXFDSPMFGMOJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(propan-2-yl)ethane-1-sulfonamide; oxalic acid
• IUPAC Traditional name: 2-amino-N-isopropylethanesulfonamide; oxalic acid
• Synonyms: 2-amino-N-isopropylethanesulfonamide oxalate

Database IDs

• PubChem SID: 162215083
• PubChem CID: 56723838

CALCULATED PROPERTIES

• Acid pKa: 12.185521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8719656
• LogD (pH = 7.4): -2.265517
• Log P: -1.1829851
• Molar Refractivity: 40.2046 cm^3
• Polarizability: 16.818632 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2