4-methyl-2-(piperazine-1-sulfonyl)phenol

• ChemBase ID: 261399
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)O)N1CCNCC1
• Canonical SMILES: Oc1ccc(cc1S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C11H16N2O3S/c1-9-2-3-10(14)11(8-9)17(15,16)13-6-4-12-5-7-13/h2-3,8,12,14H,4-7H2,1H3
• InChIKey: VCSVHRIIJXZSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(piperazine-1-sulfonyl)phenol
• IUPAC Traditional name: 4-methyl-2-(piperazine-1-sulfonyl)phenol
• Synonyms: 4-methyl-2-(piperazine-1-sulfonyl)phenol

Database IDs

• MDL Number: MFCD12912876
• PubChem SID: 164317309
• PubChem CID: 45791788

CALCULATED PROPERTIES

• Acid pKa: 7.6619363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94775784
• LogD (pH = 7.4): 0.267088
• Log P: 0.20928699
• Molar Refractivity: 65.7868 cm^3
• Polarizability: 26.16593 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%