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

• ChemBase ID: 95611
• Molecular Formular: C9H9F6N3O3S
• Molecular Mass: 353.2414792
• Monoisotopic Mass: 353.02688148
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=N)N.O
• Canonical SMILES: NC(=N)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O
• InChI: InChI=1S/C9H7F6N3O2S.H2O/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);1H2
• InChIKey: SDLNWIFQHKQCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)benzenesulfonyl]guanidine hydrate
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)benzenesulfonyl]guanidine hydrate
• Synonyms: {[amino(imino)methyl]amino}[3,5-di(trifluoromethyl)phenyl]dioxo-lambda~6~-sulphane hydrate

Database IDs

• MDL Number: MFCD01312278
• PubChem SID: 162082260
• PubChem CID: 2780085

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