1-[3-(trifluoromethyl)benzenesulfonamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 297296
• Molecular Formular: C14H16F3NO4S
• Molecular Mass: 351.3413496
• Monoisotopic Mass: 351.07521366
• SMILES: FC(c1cc(ccc1)S(=O)(=O)NC1(CCCCC1)C(=O)O)(F)F
• Canonical SMILES: OC(=O)C1(CCCCC1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO4S/c15-14(16,17)10-5-4-6-11(9-10)23(21,22)18-13(12(19)20)7-2-1-3-8-13/h4-6,9,18H,1-3,7-8H2,(H,19,20)
• InChIKey: DDEMDTVJTHGHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)benzenesulfonamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)benzenesulfonamido]cyclohexane-1-carboxylic acid
• Synonyms: 1-[3-(Trifluoromethyl)phenylsulfonylamino]cyclohexanecarboxylic acid

Database IDs

• CAS Number: 690645-95-5
• MDL Number: MFCD05866546
• PubChem SID: 180682827
• PubChem CID: 2241577

CALCULATED PROPERTIES

• Acid pKa: 3.3586793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0591576
• LogD (pH = 7.4): -0.22780946
• Log P: 3.186202
• Molar Refractivity: 76.2249 cm^3
• Polarizability: 29.626835 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-165°C

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-P501A

Product Information

• Purity: 96%