N-cyclopropyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 300257
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: c1cc(cc(c1)S(=O)(=O)NC1CC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C9H10N2O4S/c12-11(13)8-2-1-3-9(6-8)16(14,15)10-7-4-5-7/h1-3,6-7,10H,4-5H2
• InChIKey: MHHCAIGIVXSRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-cyclopropyl-3-nitrobenzenesulfonamide
• Synonyms: N-Cyclopropyl-3-nitrobenzenesulfonamide; N-CYCLOPROPYL 3-NITROBENZENESULFONAMIDE

Database IDs

• CAS Number: 401589-92-2
• MDL Number: MFCD03015521

CALCULATED PROPERTIES

• Acid pKa: 9.440789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2084572
• LogD (pH = 7.4): 1.2050163
• Log P: 1.2085013
• Molar Refractivity: 56.6443 cm^3
• Polarizability: 22.385294 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 98%