1-(3,4-dimethoxybenzenesulfonyl)guanidine

• ChemBase ID: 61133
• Molecular Formular: C9H13N3O4S
• Molecular Mass: 259.28222
• Monoisotopic Mass: 259.06267691
• SMILES: S(=O)(=O)(NC(=N)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)NC(=N)N
• InChI: InChI=1S/C9H13N3O4S/c1-15-7-4-3-6(5-8(7)16-2)17(13,14)12-9(10)11/h3-5H,1-2H3,(H4,10,11,12)
• InChIKey: VTYVJIPIQRYBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxybenzenesulfonyl)guanidine
• IUPAC Traditional name: 1-(3,4-dimethoxybenzenesulfonyl)guanidine
• Synonyms: N-[Amino(imino)methyl]-3,4-dimethoxybenzenesulfonamide

Database IDs

• MDL Number: MFCD14775379
• PubChem SID: 162026874
• PubChem CID: 46256418

CALCULATED PROPERTIES

• Acid pKa: 9.865226
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.2423838
• LogD (pH = 7.4): -0.0163219
• Log P: -0.011174994
• Molar Refractivity: 71.979 cm^3
• Polarizability: 24.46307 Å^3
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false