N-(3-hydroxyphenyl)propane-1-sulfonamide

• ChemBase ID: 272463
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(Nc1cc(O)ccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C9H13NO3S/c1-2-6-14(12,13)10-8-4-3-5-9(11)7-8/h3-5,7,10-11H,2,6H2,1H3
• InChIKey: LVWXZUGNWJJKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)propane-1-sulfonamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)propane-1-sulfonamide
• Synonyms: N-(3-hydroxyphenyl)propane-1-sulfonamide

Database IDs

• MDL Number: MFCD11167788
• PubChem SID: 164328373
• PubChem CID: 28740280

CALCULATED PROPERTIES

• Acid pKa: 9.2386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0742644
• LogD (pH = 7.4): 1.068442
• Log P: 1.0743393
• Molar Refractivity: 54.1185 cm^3
• Polarizability: 21.791452 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%