1-[3,5-bis(trifluoromethyl)benzenesulfonyl]guanidine

• ChemBase ID: 100477
• Molecular Formular: C9H7F6N3O2S
• Molecular Mass: 335.2261992
• Monoisotopic Mass: 335.0163168
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)S(=O)(=O)NC(=N)N)(F)F
• Canonical SMILES: NC(=N)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H7F6N3O2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)21(19,20)18-7(16)17/h1-3H,(H4,16,17,18)
• InChIKey: WTARQWCVVSWPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)benzenesulfonyl]guanidine
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)benzenesulfonyl]guanidine
• Synonyms: 3,5-Bis(trifluoromethyl)benzenesulphonylguanidine 95+%; {[amino(imino)methyl]amino}[3,5-di(trifluoromethyl)phenyl]dioxo-lambda~6~-sulfane hydrate

Database IDs

• CAS Number: 175136-69-3; 306935-08-0
• MDL Number: MFCD00052228; MFCD01312278
• PubChem SID: 162086547
• PubChem CID: 2736109

CALCULATED PROPERTIES

• Acid pKa: 9.398756
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8230319
• LogD (pH = 7.4): 2.052086
• Log P: 2.0598645
• Molar Refractivity: 71.0 cm^3
• Polarizability: 22.406326 Å^3
• Polar Surface Area: 96.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-197°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH