2-amino-4-(propane-2-sulfonyl)phenol

• ChemBase ID: 284822
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)N)C(C)C
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H13NO3S/c1-6(2)14(12,13)7-3-4-9(11)8(10)5-7/h3-6,11H,10H2,1-2H3
• InChIKey: QQDSMYDELYLLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(propane-2-sulfonyl)phenol
• IUPAC Traditional name: 2-amino-4-(propane-2-sulfonyl)phenol
• Synonyms: 2-amino-4-(propane-2-sulfonyl)phenol

Database IDs

• MDL Number: MFCD20502252
• PubChem SID: 180670353
• PubChem CID: 14573045

CALCULATED PROPERTIES

• Acid pKa: 8.36185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7576694
• LogD (pH = 7.4): 0.71408015
• Log P: 0.75882447
• Molar Refractivity: 55.7443 cm^3
• Polarizability: 21.766048 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%