2-hydroxy-S-(2-nitrophenyl)ethane-1-sulfonamido

• ChemBase ID: 43592
• Molecular Formular: C8H10N2O5S
• Molecular Mass: 246.2404
• Monoisotopic Mass: 246.03104243
• SMILES: c1(ccccc1S(=O)(=O)NCCO)[N+](=O)[O-]
• Canonical SMILES: OCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O5S/c11-6-5-9-16(14,15)8-4-2-1-3-7(8)10(12)13/h1-4,9,11H,5-6H2
• InChIKey: UUFFUHLKZMSVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-S-(2-nitrophenyl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-hydroxy-S-(2-nitrophenyl)ethanesulfonamido
• Synonyms: N-(2-Hydroxyethyl)-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 18226-11-4
• MDL Number: MFCD00458943
• PubChem SID: 162048355
• PubChem CID: 3102011

CALCULATED PROPERTIES

• Acid pKa: 8.623762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.052545592
• LogD (pH = 7.4): 0.030585553
• Log P: 0.052834827
• Molar Refractivity: 56.7296 cm^3
• Polarizability: 21.967068 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%