2-{[(4-hydroxyphenyl)methyl]amino}-N,N-dimethylethane-1-sulfonamide; oxalic acid

• ChemBase ID: 55209
• Molecular Formular: C13H20N2O7S
• Molecular Mass: 348.3721
• Monoisotopic Mass: 348.09912199
• SMILES: N(S(=O)(=O)CCNCc1ccc(cc1)O)(C)C.O=C(O)C(=O)O
• Canonical SMILES: CN(S(=O)(=O)CCNCc1ccc(cc1)O)C.OC(=O)C(=O)O
• InChI: InChI=1S/C11H18N2O3S.C2H2O4/c1-13(2)17(15,16)8-7-12-9-10-3-5-11(14)6-4-10;3-1(4)2(5)6/h3-6,12,14H,7-9H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: IKRQDHBMLGWZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-hydroxyphenyl)methyl]amino}-N,N-dimethylethane-1-sulfonamide; oxalic acid
• IUPAC Traditional name: 2-{[(4-hydroxyphenyl)methyl]amino}-N,N-dimethylethanesulfonamide; oxalic acid
• Synonyms: 2-[(4-Hydroxybenzyl)amino]-N,N-dimethylethanesulfonamide oxalate

Database IDs

• MDL Number: MFCD13857409
• PubChem SID: 162059972
• PubChem CID: 56773503

CALCULATED PROPERTIES

• Acid pKa: 9.513704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4639027
• LogD (pH = 7.4): -0.7379019
• Log P: -0.06350786
• Molar Refractivity: 67.302 cm^3
• Polarizability: 26.991035 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false