4-nitrobenzene-1-sulfonic acid hydrate

• ChemBase ID: 76354
• Molecular Formular: C6H7NO6S
• Molecular Mass: 221.18788
• Monoisotopic Mass: 220.99940795
• SMILES: S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])O.O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=O)O.O
• InChI: InChI=1S/C6H5NO5S.H2O/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,10,11,12);1H2
• InChIKey: ULGBVFZPNNKLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1-sulfonic acid hydrate
• IUPAC Traditional name: 4-nitrobenzenesulfonic acid hydrate
• Synonyms: 4-Nitrobenzenesulphonic acid monohydrate

Database IDs

• CAS Number: 138-42-1
• MDL Number: MFCD09037353
• PubChem SID: 162041260
• PubChem CID: 44118803

CALCULATED PROPERTIES

• Acid pKa: -3.041693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2822617
• LogD (pH = 7.4): -1.2822621
• Log P: 1.0941367
• Molar Refractivity: 44.0052 cm^3
• Polarizability: 17.009708 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• Storage Warning: Corrosive