2-bromo-N-cyclohexylbenzene-1-sulfonamide

• ChemBase ID: 75658
• Molecular Formular: C12H16BrNO2S
• Molecular Mass: 318.22994
• Monoisotopic Mass: 317.00851176
• SMILES: S(=O)(=O)(c1ccccc1Br)NC1CCCCC1
• Canonical SMILES: Brc1ccccc1S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H16BrNO2S/c13-11-8-4-5-9-12(11)17(15,16)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2
• InChIKey: ZJNJLUIXKKZXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclohexylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-cyclohexylbenzenesulfonamide
• Synonyms: 2-Bromo-N-cyclohexylbenzenesulfonamide; 2-Bromo-N-cyclohexylbenzenesulphonamide

Database IDs

• CAS Number: 951883-95-7
• MDL Number: MFCD09800965
• PubChem SID: 162040576
• PubChem CID: 3314970

CALCULATED PROPERTIES

• Acid pKa: 9.139376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3708875
• LogD (pH = 7.4): 3.3640344
• Log P: 3.3709757
• Molar Refractivity: 71.7496 cm^3
• Polarizability: 28.747612 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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-P501A

Product Information

• Purity: 97%