1-(2,3,5,6-tetramethylbenzenesulfonamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 296774
• Molecular Formular: C17H25NO4S
• Molecular Mass: 339.4497
• Monoisotopic Mass: 339.15042929
• SMILES: Cc1c(c(c(cc1C)C)C)S(=O)(=O)NC1(CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCCC1)NS(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H25NO4S/c1-11-10-12(2)14(4)15(13(11)3)23(21,22)18-17(16(19)20)8-6-5-7-9-17/h10,18H,5-9H2,1-4H3,(H,19,20)
• InChIKey: AUJXKRTUDQFEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5,6-tetramethylbenzenesulfonamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,3,5,6-tetramethylbenzenesulfonamido)cyclohexane-1-carboxylic acid
• Synonyms: 1-(2,3,5,6-Tetramethylphenylsulfonylamino)cyclohexanecarboxylic acid; 1-(2,3,5,6-四甲基苯基磺酰胺基)环己基羧酸

Database IDs

• CAS Number: 885269-54-5
• MDL Number: MFCD06409473
• PubChem SID: 180682305
• PubChem CID: 44669178

CALCULATED PROPERTIES

• Acid pKa: 3.6382203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5035627
• LogD (pH = 7.4): 1.032499
• Log P: 4.362039
• Molar Refractivity: 90.416 cm^3
• Polarizability: 35.364014 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 212°C dec.

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: 95%