5-sulfanyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid

• ChemBase ID: 297175
• Molecular Formular: C12H14F3NO4S2
• Molecular Mass: 357.3690696
• Monoisotopic Mass: 357.03163459
• SMILES: c1cc(cc(c1)S(=O)(=O)NC(CCCS)C(=O)O)C(F)(F)F
• Canonical SMILES: SCCCC(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO4S2/c13-12(14,15)8-3-1-4-9(7-8)22(19,20)16-10(11(17)18)5-2-6-21/h1,3-4,7,10,16,21H,2,5-6H2,(H,17,18)
• InChIKey: WREJVOFKOYHLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfanyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
• IUPAC Traditional name: 5-sulfanyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
• Synonyms: S-Methyl-N-[3-(trifluoromethyl)phenylsulfonyl]-DL-homocysteine

Database IDs

• CAS Number: 1009729-55-8
• MDL Number: MFCD06409371
• PubChem SID: 180682706
• PubChem CID: 73995156

CALCULATED PROPERTIES

• Acid pKa: 3.3629966
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.38639563
• LogD (pH = 7.4): -0.9042754
• Log P: 2.5093305
• Molar Refractivity: 76.7471 cm^3
• Polarizability: 29.758442 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°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%