3-bromo-N-cyclohexylbenzene-1-sulfonamide

• ChemBase ID: 301542
• Molecular Formular: C12H16BrNO2S
• Molecular Mass: 318.22994
• Monoisotopic Mass: 317.00851176
• SMILES: c1cc(cc(c1)Br)S(=O)(=O)NC1CCCCC1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H16BrNO2S/c13-10-5-4-8-12(9-10)17(15,16)14-11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7H2
• InChIKey: MLUYYAINRSPCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclohexylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-cyclohexylbenzenesulfonamide
• Synonyms: 3-Bromo-N-cyclohexylbenzenesulfonamide; N-CYCLOHEXYL 3-BROMOBENZENESULFONAMIDE

Database IDs

• CAS Number: 871269-10-2
• MDL Number: MFCD07363823

CALCULATED PROPERTIES

• Acid pKa: 9.507452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.370938
• LogD (pH = 7.4): 3.3679845
• Log P: 3.3709757
• Molar Refractivity: 71.7496 cm^3
• Polarizability: 28.74272 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• 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%