2-amino-N-cyclohexylethane-1-sulfonamide; oxalic acid

• ChemBase ID: 120731
• Molecular Formular: C10H20N2O6S
• Molecular Mass: 296.3406
• Monoisotopic Mass: 296.10420737
• SMILES: S(=O)(=O)(NC1CCCCC1)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C8H18N2O2S.C2H2O4/c9-6-7-13(11,12)10-8-4-2-1-3-5-8;3-1(4)2(5)6/h8,10H,1-7,9H2;(H,3,4)(H,5,6)
• InChIKey: SMNOJPNWEIFTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclohexylethane-1-sulfonamide; oxalic acid
• IUPAC Traditional name: 2-amino-N-cyclohexylethanesulfonamide; oxalic acid
• Synonyms: 2-amino-N-cyclohexylethanesulfonamide oxalate

Database IDs

• PubChem SID: 162215084
• PubChem CID: 56723885

CALCULATED PROPERTIES

• Acid pKa: 11.388579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8459637
• LogD (pH = 7.4): -1.2395489
• Log P: -0.1570975
• Molar Refractivity: 52.0514 cm^3
• Polarizability: 21.597046 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