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

• ChemBase ID: 272596
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S(=O)(=O)(N1CCCC1)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H14N2O3S/c13-10-5-3-4-9(8-10)11-16(14,15)12-6-1-2-7-12/h3-5,8,11,13H,1-2,6-7H2
• InChIKey: MZDNTEWGJJJADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11171856
• PubChem SID: 164328506
• PubChem CID: 28785564

CALCULATED PROPERTIES

• Acid pKa: 9.454411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4398673
• LogD (pH = 7.4): 0.43615142
• Log P: 0.43991488
• Molar Refractivity: 60.8312 cm^3
• Polarizability: 24.061872 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%