N-(3-hydroxyphenyl)propane-2-sulfonamide

• ChemBase ID: 273393
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(Nc1cc(O)ccc1)C(C)C
• Canonical SMILES: Oc1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C9H13NO3S/c1-7(2)14(12,13)10-8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3
• InChIKey: RMIFKVFWUVWZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)propane-2-sulfonamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)propane-2-sulfonamide
• Synonyms: N-(3-hydroxyphenyl)propane-2-sulfonamide

Database IDs

• MDL Number: MFCD12799091
• PubChem SID: 164329303
• PubChem CID: 51889881

CALCULATED PROPERTIES

• Acid pKa: 9.3656645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1205242
• LogD (pH = 7.4): 1.1160797
• Log P: 1.1205812
• Molar Refractivity: 54.1371 cm^3
• Polarizability: 21.791428 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%