1-(2,5-dimethylbenzenesulfonamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 297202
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: Cc1ccc(c(c1)S(=O)(=O)NC1(CCCCC1)C(=O)O)C
• Canonical SMILES: OC(=O)C1(CCCCC1)NS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C15H21NO4S/c1-11-6-7-12(2)13(10-11)21(19,20)16-15(14(17)18)8-4-3-5-9-15/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,17,18)
• InChIKey: HHRGSMBNCDFMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylbenzenesulfonamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethylbenzenesulfonamido)cyclohexane-1-carboxylic acid
• Synonyms: 1-(2,5-Dimethylphenylsulfonylamino)cyclohexanecarboxylic acid; 1-(2,5-二甲基苯基磺酰胺)环己羧酸

Database IDs

• CAS Number: 690646-16-3
• MDL Number: MFCD05741685
• PubChem SID: 180682733
• PubChem CID: 852334

CALCULATED PROPERTIES

• Acid pKa: 3.4541435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2994776
• LogD (pH = 7.4): -0.053765208
• Log P: 3.3351965
• Molar Refractivity: 80.3336 cm^3
• Polarizability: 31.845163 Å^3
• Polar Surface Area: 83.47 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
• 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: 96%