3-acetamido-4-hydroxy-5-nitrobenzene-1-sulfonic acid

• ChemBase ID: 139091
• Molecular Formular: C8H8N2O7S
• Molecular Mass: 276.22332
• Monoisotopic Mass: 276.00522161
• SMILES: CC(=O)Nc1cc(cc(c1O)[N+](=O)[O-])S(=O)(=O)O
• Canonical SMILES: CC(=O)Nc1cc(cc(c1O)[N+](=O)[O-])S(=O)(=O)O
• InChI: InChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(18(15,16)17)3-7(8(6)12)10(13)14/h2-3,12H,1H3,(H,9,11)(H,15,16,17)
• InChIKey: LGRLLEACBHQPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-4-hydroxy-5-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid
• Synonyms: 3-(Acetylamino)-4-hydroxy-5-nitrobenzenesulfonic acid

Database IDs

• CAS Number: 59115-12-7
• MDL Number: MFCD00270801
• PubChem SID: 24879946; 162233341
• PubChem CID: 3762248

CALCULATED PROPERTIES

• Acid pKa: -2.8631985
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.777662
• LogD (pH = 7.4): -4.0513816
• Log P: -2.2287455
• Molar Refractivity: 60.8491 cm^3
• Polarizability: 22.666538 Å^3
• Polar Surface Area: 149.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: CH3C(O)NHC6H2(OH)(NO2)SO3H