3,4-diethoxybenzene-1-sulfonamide

• ChemBase ID: 249809
• Molecular Formular: C10H15NO4S
• Molecular Mass: 245.2954
• Monoisotopic Mass: 245.07217897
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)OCC)N
• Canonical SMILES: CCOc1cc(ccc1OCC)S(=O)(=O)N
• InChI: InChI=1S/C10H15NO4S/c1-3-14-9-6-5-8(16(11,12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H2,11,12,13)
• InChIKey: SRYAXGQHQSSIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diethoxybenzenesulfonamide
• Synonyms: 3,4-diethoxybenzenesulfonamide

Database IDs

• CAS Number: 104296-87-9
• MDL Number: MFCD07325239
• PubChem SID: 164305719
• PubChem CID: 4962704

CALCULATED PROPERTIES

• Acid pKa: 10.31721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9775441
• LogD (pH = 7.4): 0.9770847
• Log P: 0.97754997
• Molar Refractivity: 60.6395 cm^3
• Polarizability: 24.375904 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%